3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H17NO3 — CID 3728934

IUPAC3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccccc1
InChIInChI=1S/C16H17NO3/c18-15(17-9-10-4-2-1-3-5-10)13-11-6-7-12(8-11)14(13)16(19)20/h1-7,11-14H,8-9H2,(H,17,18)(H,19,20)
InChIKeyQCXUJIJIBRKJBL-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.83
Rot. Bonds4

About 3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3728934) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3728934
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccccc1
InChIInChI=1S/C16H17NO3/c18-15(17-9-10-4-2-1-3-5-10)13-11-6-7-12(8-11)14(13)16(19)20/h1-7,11-14H,8-9H2,(H,17,18)(H,19,20)
InChIKeyQCXUJIJIBRKJBL-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3728934) is 3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccccc1.
What is the InChIKey of 3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QCXUJIJIBRKJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15(17-9-10-4-2-1-3-5-10)13-11-6-7-12(8-11)14(13)16(19)20/h1-7,11-14H,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3728934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).