(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C9H12N2O3 — CID 57357645

IUPAC(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2CC1
InChIInChI=1S/C9H12N2O3/c1-4-2-3-5-6(10)8(12)11(5)7(4)9(13)14/h5-6H,2-3,10H2,1H3,(H,13,14)/t5-,6+/m1/s1
InChIKeyTTXYGZPFNFVSFJ-RITPCOANSA-N
MW196.21 g/mol
LogP-0.32
Rot. Bonds1

About (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57357645) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57357645
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2CC1
InChIInChI=1S/C9H12N2O3/c1-4-2-3-5-6(10)8(12)11(5)7(4)9(13)14/h5-6H,2-3,10H2,1H3,(H,13,14)/t5-,6+/m1/s1
InChIKeyTTXYGZPFNFVSFJ-RITPCOANSA-N
XLogP-0.32
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 45116197
(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58430297
7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 77335900
(6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57026827
(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56614451
(6R,7S)-7-amino-3-methoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15712683
7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87653273
(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
(6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57030785
(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-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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57357645) is (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2CC1.
What is the InChIKey of (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is TTXYGZPFNFVSFJ-RITPCOANSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-4-2-3-5-6(10)8(12)11(5)7(4)9(13)14/h5-6H,2-3,10H2,1H3,(H,13,14)/t5-,6+/m1/s1.
What are the key properties of (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57357645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).