(5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C8H9NO4 — CID 70507843

IUPAC(5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1C(=O)[C@@H]2CC(=O)N2C1C(=O)O
InChIInChI=1S/C8H9NO4/c1-3-6(8(12)13)9-4(7(3)11)2-5(9)10/h3-4,6H,2H2,1H3,(H,12,13)/t3?,4-,6?/m0/s1
InChIKeyRJIBAYRCYARPED-ZSGNRXJESA-N
MW183.16 g/mol
LogP-0.74
Rot. Bonds1

About (5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70507843) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70507843
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1C(=O)[C@@H]2CC(=O)N2C1C(=O)O
InChIInChI=1S/C8H9NO4/c1-3-6(8(12)13)9-4(7(3)11)2-5(9)10/h3-4,6H,2H2,1H3,(H,12,13)/t3?,4-,6?/m0/s1
InChIKeyRJIBAYRCYARPED-ZSGNRXJESA-N
XLogP-0.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70507843) is (5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1C(=O)[C@@H]2CC(=O)N2C1C(=O)O.
What is the InChIKey of (5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RJIBAYRCYARPED-ZSGNRXJESA-N. The full InChI is InChI=1S/C8H9NO4/c1-3-6(8(12)13)9-4(7(3)11)2-5(9)10/h3-4,6H,2H2,1H3,(H,12,13)/t3?,4-,6?/m0/s1.
What are the key properties of (5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of -0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70507843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).