1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carboxylic acid

• ChemBase ID: 195871
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C17H25NO4/c1-15(2)16(3)6-7-17(15,9-12(16)19)14(22)18-8-4-5-11(10-18)13(20)21/h11H,4-10H2,1-3H3,(H,20,21)
• InChIKey: YOFGYQIZDUGKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164251781
• PubChem CID: 3760196

CALCULATED PROPERTIES

• Acid pKa: 4.4474783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82608855
• LogD (pH = 7.4): -0.9368943
• Log P: 1.914153
• Molar Refractivity: 80.5278 cm^3
• Polarizability: 31.69561 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds