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

C7H7NO4 — CID 18647077

IUPAC(5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)C1C(=O)C[C@H]2CC(=O)N12
InChIInChI=1S/C7H7NO4/c9-4-1-3-2-5(10)8(3)6(4)7(11)12/h3,6H,1-2H2,(H,11,12)/t3-,6?/m0/s1
InChIKeyJKHLDFUXVIYLJV-FWRGRRDFSA-N
MW169.14 g/mol
LogP-0.99
Rot. Bonds1

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

(5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 18647077) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is (5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID18647077
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name(5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)C1C(=O)C[C@H]2CC(=O)N12
InChIInChI=1S/C7H7NO4/c9-4-1-3-2-5(10)8(3)6(4)7(11)12/h3,6H,1-2H2,(H,11,12)/t3-,6?/m0/s1
InChIKeyJKHLDFUXVIYLJV-FWRGRRDFSA-N
XLogP-0.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 18647077) is (5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(O)C1C(=O)C[C@H]2CC(=O)N12.
What is the InChIKey of (5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is JKHLDFUXVIYLJV-FWRGRRDFSA-N. The full InChI is InChI=1S/C7H7NO4/c9-4-1-3-2-5(10)8(3)6(4)7(11)12/h3,6H,1-2H2,(H,11,12)/t3-,6?/m0/s1.
What are the key properties of (5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 169.14 g/mol, XLogP of -0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 18647077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).