methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate

• ChemBase ID: 214194
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)N1CCC(CC1)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C13H24N2O3/c1-9(2)11(12(16)18-4)14-13(17)15-7-5-10(3)6-8-15/h9-11H,5-8H2,1-4H3,(H,14,17)/t11-/m0/s1
• InChIKey: YCYFSVSJLZKBLK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-(4-methylpiperidine-1-carbonylamino)butanoate

Database IDs

• PubChem SID: 164270104
• PubChem CID: 944219

CALCULATED PROPERTIES

• Acid pKa: 15.003181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5247163
• LogD (pH = 7.4): 1.5247164
• Log P: 1.5247164
• Molar Refractivity: 68.8665 cm^3
• Polarizability: 27.082884 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds