tert-butyl N-{1-[(2S)-2-aminopropanoyl]piperidin-4-yl}carbamate

• ChemBase ID: 282477
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: N1(C(=O)[C@@H](N)C)CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C(=O)[C@@H](N)C
• InChI: InChI=1S/C13H25N3O3/c1-9(14)11(17)16-7-5-10(6-8-16)15-12(18)19-13(2,3)4/h9-10H,5-8,14H2,1-4H3,(H,15,18)/t9-/m0/s1
• InChIKey: VEXJBOWGLMRAJQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[(2S)-2-aminopropanoyl]piperidin-4-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[(2S)-2-aminopropanoyl]piperidin-4-yl}carbamate
• Synonyms: tert-butyl N-{1-[(2S)-2-aminopropanoyl]piperidin-4-yl}carbamate

Database IDs

• MDL Number: MFCD18089594
• PubChem SID: 180668008
• PubChem CID: 50987463

CALCULATED PROPERTIES

• Acid pKa: 15.125972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8851633
• LogD (pH = 7.4): -1.2555972
• 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): -0.196

Product Information

• Purity: 95%