1-(propan-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 307087
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CC(C(=O)O)CCC1)C(C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C9H17NO2/c1-7(2)10-5-3-4-8(6-10)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: RIUIWLLLKIAQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-isopropylpiperidine-3-carboxylic acid
• Synonyms: 1-isopropylpiperidine-3-carboxylic acid

Database IDs

• CAS Number: 762180-94-9
• MDL Number: MFCD08059830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.547326
• LogD (pH = 7.4): -1.5384077
• Log P: -1.5382508
• Molar Refractivity: 47.3834 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2