3-(4-carbamoylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 271911
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C1(C(=O)N2CCC(C(=O)N)CC2)C2C=CC(C1C(=O)O)C2
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C15H20N2O4/c16-13(18)8-3-5-17(6-4-8)14(19)11-9-1-2-10(7-9)12(11)15(20)21/h1-2,8-12H,3-7H2,(H2,16,18)(H,20,21)
• InChIKey: FCAWNOASBGEFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carbamoylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-carbamoylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-[(4-carbamoylpiperidin-1-yl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• MDL Number: MFCD01812501
• PubChem SID: 164327821
• PubChem CID: 3582061

CALCULATED PROPERTIES

• Acid pKa: 4.2006736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9947997
• LogD (pH = 7.4): -3.7097332
• Log P: -0.67669946
• Molar Refractivity: 75.7161 cm^3
• Polarizability: 28.944246 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.937

Product Information

• Purity: 95%