ContaminantDB: (2R,3R)-3-((R)-1-(tert-butyldimethylsiloxy)ethyl)-4-oxoazetidin-2-yl acetate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:37:01 UTC

Update Date

2016-11-09 01:23:13 UTC

Accession Number

CHEM044839

Identification

Common Name

(2R,3R)-3-((R)-1-(tert-butyldimethylsiloxy)ethyl)-4-oxoazetidin-2-yl acetate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₃H₂₅NO₄Si

Average Molecular Mass

287.431 g/mol

Monoisotopic Mass

287.155 g/mol

CAS Registry Number

1375064-70-2

IUPAC Name

(2R,3R)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-hydroxy-2,3-dihydroazet-2-yl acetate

Traditional Name

(2R,3R)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-hydroxy-2,3-dihydroazet-2-yl acetate

SMILES

[H][C@](C)(O[Si](C)(C)C(C)(C)C)[C@@]1([H])C(O)=N[C@]1([H])OC(C)=O

InChI Identifier

InChI=1S/C13H25NO4Si/c1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h8,10,12H,1-7H3,(H,14,16)/t8-,10+,12-/m1/s1

InChI Key

GWHDKFODLYVMQG-UBHAPETDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Monobactams

Alternative Parents

Substituents

Monobactam
Trialkylheterosilane
Silyl ether
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Azetidine
Organoheterosilane
Azacycle
Organic metalloid salt
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organosilicon compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.82 m³·mol⁻¹	ChemAxon
Polarizability	30.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-1390000000-f8861296f13b8421f476	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-3900000000-ebb2283a9029cad47f20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9810000000-5d2f13c36b697b41082b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-5900000000-dbc28e56374ea760ac76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-8910000000-8fccc4eb40dd4226b1d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-fd6121c5eadbac4b1ae0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10935078

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(2R,3R)-3-((R)-1-(tert-butyldimethylsiloxy)ethyl)-4-oxoazetidin-2-yl acetate (CHEM044839)

Structure for CHEM044839: (2R,3R)-3-((R)-1-(tert-butyldimethylsiloxy)ethyl)-4-oxoazetidin-2-yl acetate