tert-butyl 3-aminopiperidine-1-carboxylate

• ChemBase ID: 34939
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(N1CC(N)CCC1)OC(C)(C)C
• Canonical SMILES: NC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h8H,4-7,11H2,1-3H3
• InChIKey: AKQXKEBCONUWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-aminopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-aminopiperidine-1-carboxylate
• Synonyms: 1-Boc-3-Aminopiperidine; tert-Butyl 3-aminopiperidine-1-carboxylate; tert-Butyl 3-aminopiperidine-1-carboxylate; 3-Aminopiperidine, N1-BOC protected 97%

Database IDs

• CAS Number: 184637-48-7; 144243-24-3
• MDL Number: MFCD01861219
• PubChem SID: 160998246
• PubChem CID: 545809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2202446
• LogD (pH = 7.4): -1.2168616
• Log P: 0.75889534
• Molar Refractivity: 54.8495 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.684

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%; 98%