tert-butyl 3-(2-aminoethyl)piperidine-1-carboxylate

• ChemBase ID: 271659
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(N1CC(CCC1)CCN)OC(C)(C)C
• Canonical SMILES: NCCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h10H,4-9,13H2,1-3H3
• InChIKey: GYLAYRXNMUUXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-aminoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-aminoethyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 3-(2-aminoethyl)piperidine-1-carboxylate; 3-(2-Aminoethyl)-1-Boc-piperidine; 3-(2-Amino-ethyl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 259180-77-3
• MDL Number: MFCD04038458
• PubChem SID: 164327569
• PubChem CID: 5001227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8080324
• LogD (pH = 7.4): -1.1799287
• Log P: 1.2066618
• Molar Refractivity: 64.4893 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%; 95+%; 97%