(6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C12H15N2O3S- — CID 131710307

IUPAC(6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN[C@H]1C(=O)N2C(C(=O)[O-])=C(C3CCCC3)CS[C@H]12
InChIInChI=1S/C12H16N2O3S/c13-8-10(15)14-9(12(16)17)7(5-18-11(8)14)6-3-1-2-4-6/h6,8,11H,1-5,13H2,(H,16,17)/p-1/t8-,11+/m0/s1
InChIKeyGXIJSLMPWRHQEH-GZMMTYOYSA-M
MW267.33 g/mol
LogP-0.58
Rot. Bonds2

About (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131710307) has the molecular formula C12H15N2O3S- and a molecular weight of 267.33 g/mol. Its IUPAC name is (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131710307
Molecular FormulaC12H15N2O3S-
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name(6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN[C@H]1C(=O)N2C(C(=O)[O-])=C(C3CCCC3)CS[C@H]12
InChIInChI=1S/C12H16N2O3S/c13-8-10(15)14-9(12(16)17)7(5-18-11(8)14)6-3-1-2-4-6/h6,8,11H,1-5,13H2,(H,16,17)/p-1/t8-,11+/m0/s1
InChIKeyGXIJSLMPWRHQEH-GZMMTYOYSA-M
XLogP-0.58
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23721082
(6R,7R)-7-amino-8-oxo-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67723934
(6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18397152
7-amino-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20715307
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(6R,7R)-7-amino-8-oxo-3-(5-oxooxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67622284
7-amino-8-oxo-3-[(triethylazaniumyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14193155
(6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride
CID 67907679
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
trimethylsilyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10891470
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
[(6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
CID 70636373

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131710307) is (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N[C@H]1C(=O)N2C(C(=O)[O-])=C(C3CCCC3)CS[C@H]12.
What is the InChIKey of (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is GXIJSLMPWRHQEH-GZMMTYOYSA-M. The full InChI is InChI=1S/C12H16N2O3S/c13-8-10(15)14-9(12(16)17)7(5-18-11(8)14)6-3-1-2-4-6/h6,8,11H,1-5,13H2,(H,16,17)/p-1/t8-,11+/m0/s1.
What are the key properties of (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of -0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-amino-3-cyclopentyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131710307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).