4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

C12H11NO5 — CID 79210074

IUPAC4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1ccc(=O)oc1
InChIInChI=1S/C12H11NO5/c14-10-4-2-8(6-18-10)11(15)13-9-3-1-7(5-9)12(16)17/h1-4,6-7,9H,5H2,(H,13,15)(H,16,17)
InChIKeyGOOQZIAACCASMU-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.40
Rot. Bonds3

About 4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79210074) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79210074
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1ccc(=O)oc1
InChIInChI=1S/C12H11NO5/c14-10-4-2-8(6-18-10)11(15)13-9-3-1-7(5-9)12(16)17/h1-4,6-7,9H,5H2,(H,13,15)(H,16,17)
InChIKeyGOOQZIAACCASMU-UHFFFAOYSA-N
XLogP0.40
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79210074) is 4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is O=C(NC1C=CC(C(=O)O)C1)c1ccc(=O)oc1.
What is the InChIKey of 4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is GOOQZIAACCASMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-10-4-2-8(6-18-10)11(15)13-9-3-1-7(5-9)12(16)17/h1-4,6-7,9H,5H2,(H,13,15)(H,16,17).
What are the key properties of 4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxopyran-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79210074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).