tert-butyl 4-(aminomethyl)-4-(pyrrolidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 282495
• Molecular Formular: C15H29N3O2
• Molecular Mass: 283.40966
• Monoisotopic Mass: 283.22597718
• SMILES: C(=O)(N1CCC(N2CCCC2)(CC1)CN)OC(C)(C)C
• Canonical SMILES: NCC1(CCN(CC1)C(=O)OC(C)(C)C)N1CCCC1
• InChI: InChI=1S/C15H29N3O2/c1-14(2,3)20-13(19)17-10-6-15(12-16,7-11-17)18-8-4-5-9-18/h4-12,16H2,1-3H3
• InChIKey: DPEGMTZFCYIDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(aminomethyl)-4-(pyrrolidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(aminomethyl)-4-(pyrrolidin-1-yl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(aminomethyl)-4-(pyrrolidin-1-yl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD18089613
• PubChem SID: 180668026
• PubChem CID: 50986423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0975423
• LogD (pH = 7.4): -1.755703
• Log P: 0.6497031
• Molar Refractivity: 80.52 cm^3
• Polarizability: 31.853346 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%