tert-butyl 4-amino-4-(aminomethyl)piperidine-1-carboxylate

• ChemBase ID: 294951
• Molecular Formular: C11H23N3O2
• Molecular Mass: 229.31922
• Monoisotopic Mass: 229.17902699
• SMILES: CC(C)(C)OC(=O)N1CCC(N)(CN)CC1
• Canonical SMILES: NCC1(N)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H23N3O2/c1-10(2,3)16-9(15)14-6-4-11(13,8-12)5-7-14/h4-8,12-13H2,1-3H3
• InChIKey: GFRZXIHYVYRFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 871115-32-1
• PubChem SID: 180680482
• PubChem CID: 22975818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.0157657
• LogD (pH = 7.4): -2.8661494
• Log P: -0.5717227
• Molar Refractivity: 62.9097 cm^3
• Polarizability: 25.220654 Å^3
• Polar Surface Area: 81.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: min 95%