tert-butyl N-[2-(piperidin-3-ylformamido)ethyl]carbamate

• ChemBase ID: 265809
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: C(=O)(OC(C)(C)C)NCCNC(=O)C1CNCCC1
• Canonical SMILES: O=C(OC(C)(C)C)NCCNC(=O)C1CCCNC1
• InChI: InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)16-8-7-15-11(17)10-5-4-6-14-9-10/h10,14H,4-9H2,1-3H3,(H,15,17)(H,16,18)
• InChIKey: KTNTYENZSNMEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(piperidin-3-ylformamido)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(piperidin-3-ylformamido)ethyl]carbamate
• Synonyms: tert-butyl N-[2-(piperidin-3-ylformamido)ethyl]carbamate

Database IDs

• MDL Number: MFCD15209555
• PubChem SID: 164321719
• PubChem CID: 47002522

CALCULATED PROPERTIES

• Acid pKa: 15.124676
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.038052
• LogD (pH = 7.4): -2.0198991
• Log P: 0.14798667
• Molar Refractivity: 72.463 cm^3
• Polarizability: 28.612335 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.119

Product Information

• Purity: 95%