(2S)-N-tert-butylpiperidine-2-carboxamide

• ChemBase ID: 6034
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1[C@@H](CCCC1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CCCCN1)NC(C)(C)C
• InChI: InChI=1S/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
• InChIKey: BZRGONFHSWNSQA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-tert-butylpiperidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-tert-butylpiperidine-2-carboxamide
• Synonyms: PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE

Database IDs

• PubChem SID: 99444892; 160969459
• PubChem CID: 5289197

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.86286
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1846225
• LogD (pH = 7.4): -0.6641599
• Log P: 0.81812036
• Molar Refractivity: 53.1898 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.06
• LOG S: -1.4
• Solubility (Water): 7.41e+00 g/l

DETAILS

DrugBank - DB08421

Drug information: experimental