(2R,3S)-8,8-dimethyl-3-(piperidine-1-carbonyl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid

• ChemBase ID: 189287
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: [C@@H]1(C(=O)N2CCCCC2)[C@@H](CC2=C(C1)CCCC2(C)C)C(=O)O
• Canonical SMILES: O=C([C@H]1CC2=C(C[C@H]1C(=O)O)C(CCC2)(C)C)N1CCCCC1
• InChI: InChI=1S/C19H29NO3/c1-19(2)8-6-7-13-11-14(15(18(22)23)12-16(13)19)17(21)20-9-4-3-5-10-20/h14-15H,3-12H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: OSMRSCRRFQBSNS-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-8,8-dimethyl-3-(piperidine-1-carbonyl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: (2R,3S)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

Database IDs

• PubChem SID: 164245197
• PubChem CID: 797254

CALCULATED PROPERTIES

• Acid pKa: 4.7087502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8853786
• LogD (pH = 7.4): 0.10766302
• Log P: 2.740955
• Molar Refractivity: 89.9475 cm^3
• Polarizability: 35.019333 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds