tert-butyl N-[(2S)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 282460
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: C(=O)(N1CCC(CC1)N)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25N3O3/c1-9(15-12(18)19-13(2,3)4)11(17)16-7-5-10(14)6-8-16/h9-10H,5-8,14H2,1-4H3,(H,15,18)/t9-/m0/s1
• InChIKey: QAJYNFQENSUQLR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamate
• Synonyms: tert-butyl N-[(2S)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamate

Database IDs

• MDL Number: MFCD18089577
• PubChem SID: 180667991
• PubChem CID: 50987466

CALCULATED PROPERTIES

• Acid pKa: 13.835322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2528527
• LogD (pH = 7.4): -2.6839077
• Log P: -0.23502661
• Molar Refractivity: 72.3677 cm^3
• Polarizability: 28.612335 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.116

Product Information

• Purity: 95%