tert-butyl N-[1-(pyrrolidin-3-yl)piperidin-4-yl]carbamate

• ChemBase ID: 261064
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: C(=O)(NC1CCN(CC1)C1CCNC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)16-11-5-8-17(9-6-11)12-4-7-15-10-12/h11-12,15H,4-10H2,1-3H3,(H,16,18)
• InChIKey: RYEDWVUQVIEGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(pyrrolidin-3-yl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(pyrrolidin-3-yl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-[1-(pyrrolidin-3-yl)piperidin-4-yl]carbamate

Database IDs

• MDL Number: MFCD06658357
• PubChem SID: 164316974
• PubChem CID: 42614604

CALCULATED PROPERTIES

• Acid pKa: 15.302594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3305414
• LogD (pH = 7.4): -2.5400674
• Log P: 0.4772431
• Molar Refractivity: 75.5339 cm^3
• Polarizability: 30.013216 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%