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

C11H14N2O4 — CID 57026827

IUPAC(6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CC[C@H]12
InChIInChI=1S/C11H14N2O4/c1-5-3-4-7-8(12-6(2)14)10(15)13(7)9(5)11(16)17/h7-8H,3-4H2,1-2H3,(H,12,14)(H,16,17)/t7-,8+/m1/s1
InChIKeyJSVCEVCSANKFDY-SFYZADRCSA-N
MW238.24 g/mol
LogP-0.15
Rot. Bonds2

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

(6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57026827) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57026827
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CC[C@H]12
InChIInChI=1S/C11H14N2O4/c1-5-3-4-7-8(12-6(2)14)10(15)13(7)9(5)11(16)17/h7-8H,3-4H2,1-2H3,(H,12,14)(H,16,17)/t7-,8+/m1/s1
InChIKeyJSVCEVCSANKFDY-SFYZADRCSA-N
XLogP-0.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57357645
(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56620220
6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 45116197
(6R,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 14854210
(7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 59541531
tert-butyl N-[3-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
CID 90748988
(6R)-7-acetamido-3-methylsulfanylcarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88844697
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(6R,7S)-7-amino-3-methoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15712683
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 70139074
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10026543

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57026827) is (6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CC[C@H]12.
What is the InChIKey of (6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JSVCEVCSANKFDY-SFYZADRCSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-5-3-4-7-8(12-6(2)14)10(15)13(7)9(5)11(16)17/h7-8H,3-4H2,1-2H3,(H,12,14)(H,16,17)/t7-,8+/m1/s1.
What are the key properties of (6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-acetamido-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57026827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).