1,2,2-trimethyl-3-(piperidine-1-carbonyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 11644
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: C1(C(C(=O)O)(CCC1C(=O)N1CCCCC1)C)(C)C
• Canonical SMILES: O=C(C1CCC(C1(C)C)(C)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C15H25NO3/c1-14(2)11(7-8-15(14,3)13(18)19)12(17)16-9-5-4-6-10-16/h11H,4-10H2,1-3H3,(H,18,19)
• InChIKey: PIADNPDPQSZWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2-trimethyl-3-(piperidine-1-carbonyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1,2,2-trimethyl-3-(piperidine-1-carbonyl)cyclopentane-1-carboxylic acid
• Synonyms: 1,2,2-Trimethyl-3-(piperidine-1-carbonyl)-cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD03701711
• PubChem SID: 160974951
• PubChem CID: 3151271

CALCULATED PROPERTIES

• Acid pKa: 4.664431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4081914
• LogD (pH = 7.4): -0.3695404
• Log P: 2.3021886
• Molar Refractivity: 72.7671 cm^3
• Polarizability: 28.636408 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false