6-[(2-phenylethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 11131
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: C1(C(C(=O)O)CC=CC1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)NCCc1ccccc1
• InChI: InChI=1S/C16H19NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,17,18)(H,19,20)
• InChIKey: GWFYOSXXZXFIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-phenylethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-[(2-phenylethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-Phenethylcarbamoyl-cyclohex-3-ene-carboxylic acid

Database IDs

• CAS Number: 351982-48-4
• MDL Number: MFCD00755069
• PubChem SID: 160974438
• PubChem CID: 2900767

CALCULATED PROPERTIES

• Acid pKa: 4.405274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0541239
• LogD (pH = 7.4): -0.7030873
• Log P: 2.1808472
• Molar Refractivity: 77.2889 cm^3
• Polarizability: 29.493744 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false