1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid

C14H15NO3 — CID 91059138

IUPAC1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2ccccc2)C=CCC1
InChIInChI=1S/C14H15NO3/c16-12(14(13(17)18)8-4-5-9-14)15-10-11-6-2-1-3-7-11/h1-4,6-8H,5,9-10H2,(H,15,16)(H,17,18)
InChIKeyAYLCVEJQIOMTMG-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.72
Rot. Bonds4

About 1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid

1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid (PubChem CID 91059138) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid
PubChem CID91059138
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2ccccc2)C=CCC1
InChIInChI=1S/C14H15NO3/c16-12(14(13(17)18)8-4-5-9-14)15-10-11-6-2-1-3-7-11/h1-4,6-8H,5,9-10H2,(H,15,16)(H,17,18)
InChIKeyAYLCVEJQIOMTMG-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid (CID 91059138) is 1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid is O=C(O)C1(C(=O)NCc2ccccc2)C=CCC1.
What is the InChIKey of 1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is AYLCVEJQIOMTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-12(14(13(17)18)8-4-5-9-14)15-10-11-6-2-1-3-7-11/h1-4,6-8H,5,9-10H2,(H,15,16)(H,17,18).
What are the key properties of 1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid?
1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 91059138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).