(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C7H8N2O3S — CID 12941983

IUPAC(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=CCSC12
InChIInChI=1S/C7H8N2O3S/c8-4-5(10)9-3(7(11)12)1-2-13-6(4)9/h1,4,6H,2,8H2,(H,11,12)/t4-,6?/m1/s1
InChIKeyRJFPBECTFIUTHB-NJXYFUOMSA-N
MW200.22 g/mol
LogP-0.80
Rot. Bonds1

About (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12941983) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID12941983
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=CCSC12
InChIInChI=1S/C7H8N2O3S/c8-4-5(10)9-3(7(11)12)1-2-13-6(4)9/h1,4,6H,2,8H2,(H,11,12)/t4-,6?/m1/s1
InChIKeyRJFPBECTFIUTHB-NJXYFUOMSA-N
XLogP-0.80
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54315863
benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53486295
(6S)-7-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88611533
(6S)-7-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70385154
6-amino-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 23346357
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042838
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374
(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70362168
(6R,7R)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160974523
(6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18642423
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
sodium;hydride;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173457866

Frequently Asked Questions

What is the IUPAC name of (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12941983) is (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=CCSC12.
What is the InChIKey of (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RJFPBECTFIUTHB-NJXYFUOMSA-N. The full InChI is InChI=1S/C7H8N2O3S/c8-4-5(10)9-3(7(11)12)1-2-13-6(4)9/h1,4,6H,2,8H2,(H,11,12)/t4-,6?/m1/s1.
What are the key properties of (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 200.22 g/mol, XLogP of -0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12941983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).