methyl (2S,3R)-3-methyl-2-[(piperidine-1-carbonyl)amino]pentanoate

• ChemBase ID: 120318
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: C(=O)(N[C@H](C(=O)OC)[C@@H](CC)C)N1CCCCC1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCCCC1)C
• InChI: InChI=1S/C13H24N2O3/c1-4-10(2)11(12(16)18-3)14-13(17)15-8-6-5-7-9-15/h10-11H,4-9H2,1-3H3,(H,14,17)/t10-,11+/m1/s1
• InChIKey: CZAXIYXHMXDHJR-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-3-methyl-2-[(piperidine-1-carbonyl)amino]pentanoate
• IUPAC Traditional name: methyl (2S,3R)-3-methyl-2-(piperidine-1-carbonylamino)pentanoate
• Synonyms: (2S,3R)-methyl 3-methyl-2-(piperidine-1-carboxamido)pentanoate

Database IDs

• PubChem SID: 162214671
• PubChem CID: 947271

CALCULATED PROPERTIES

• Acid pKa: 15.002829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6822658
• LogD (pH = 7.4): 1.682266
• Log P: 1.682266
• Molar Refractivity: 68.9189 cm^3
• Polarizability: 27.082884 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds