(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C8H9ClN2O3 — CID 58430297

IUPAC(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CCC12
InChIInChI=1S/C8H9ClN2O3/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14/h4-5H,1-2,10H2,(H,13,14)/t4?,5-/m0/s1
InChIKeyQNXHTHMVKRGOSJ-AKGZTFGVSA-N
MW216.62 g/mol
LogP-0.15
Rot. Bonds1

About (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 58430297) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID58430297
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CCC12
InChIInChI=1S/C8H9ClN2O3/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14/h4-5H,1-2,10H2,(H,13,14)/t4?,5-/m0/s1
InChIKeyQNXHTHMVKRGOSJ-AKGZTFGVSA-N
XLogP-0.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-Chloro-1-carbacephem
CID 131170
7-Amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]-oct-2-ene-2-carboxylic acid
CID 12878907
(6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57026827
(7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 57435555
(2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87390658
(2,2,2-trifluoroacetyl) (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 140067302
(6R)-7-(methylamino)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 134854512
(6R,7S)-7-amino-3-fluoro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 45089544
7-Amino-3-fluoro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 75089199
Tert-butyl 7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12878904
tert-butyl (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12878905
tert-butyl (6R,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12878906

Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 58430297) is (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CCC12.
What is the InChIKey of (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QNXHTHMVKRGOSJ-AKGZTFGVSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14/h4-5H,1-2,10H2,(H,13,14)/t4?,5-/m0/s1.
What are the key properties of (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 216.62 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 58430297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).