tert-butyl 4-(cyclopropylamino)piperidine-1-carboxylate

• ChemBase ID: 10526
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C1C(CCN(C1)C(=O)OC(C)(C)C)NC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC1CC1)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-6-11(7-9-15)14-10-4-5-10/h10-11,14H,4-9H2,1-3H3
• InChIKey: GERLYNRROAQLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(cyclopropylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(cyclopropylamino)piperidine-1-carboxylate
• Synonyms: 4-(Cyclopropylamino)piperidine, N1-BOC protected 97%; 1-(tert-Butoxycarbonyl)-4-(cyclopropylamino)piperidine; 1-tert-Butoxycarbonyl-4-(cyclopropylamino)-piperidine; 1-TERT-BUTOXYCARBONYL-4-(CYCLOPROPYLAMINO)PIPERIDINE; 1-Boc-4-cyclopropylamino-piperidine; tert-butyl 4-(cyclopropylamino)piperidine-1-carboxylate

Database IDs

• CAS Number: 179557-01-8
• MDL Number: MFCD03426074
• PubChem SID: 160973833
• PubChem CID: 2769591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0253038
• LogD (pH = 7.4): -1.4211553
• Log P: 1.1996373
• Molar Refractivity: 67.0561 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.381

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 96%; 98%