(6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C8H10N2O3 — CID 18642423

IUPAC(6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=CCC[C@@H]12
InChIInChI=1S/C8H10N2O3/c9-6-4-2-1-3-5(8(12)13)10(4)7(6)11/h3-4,6H,1-2,9H2,(H,12,13)/t4-,6-/m0/s1
InChIKeyBSJWEHUAIZMAMX-NJGYIYPDSA-N
MW182.18 g/mol
LogP-0.71
Rot. Bonds1

About (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18642423) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID18642423
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name(6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=CCC[C@@H]12
InChIInChI=1S/C8H10N2O3/c9-6-4-2-1-3-5(8(12)13)10(4)7(6)11/h3-4,6H,1-2,9H2,(H,12,13)/t4-,6-/m0/s1
InChIKeyBSJWEHUAIZMAMX-NJGYIYPDSA-N
XLogP-0.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7R)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160974523
6-amino-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 23346357
(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12941983
8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13018028
(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58430297
(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57357645
7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 77335900
7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87653273
6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 12834808
6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 45116197
(6R,7S)-7-amino-3-methoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15712683
(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54246298

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18642423) is (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=CCC[C@@H]12.
What is the InChIKey of (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BSJWEHUAIZMAMX-NJGYIYPDSA-N. The full InChI is InChI=1S/C8H10N2O3/c9-6-4-2-1-3-5(8(12)13)10(4)7(6)11/h3-4,6H,1-2,9H2,(H,12,13)/t4-,6-/m0/s1.
What are the key properties of (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of -0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18642423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).