tert-butyl 4-(2-amino-1-hydroxyethyl)piperidine-1-carboxylate

• ChemBase ID: 288571
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: OC(C1CCN(C(=O)OC(C)(C)C)CC1)CN
• Canonical SMILES: NCC(C1CCN(CC1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(15)8-13/h9-10,15H,4-8,13H2,1-3H3
• InChIKey: SXJRBPRPVOCIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-amino-1-hydroxyethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-amino-1-hydroxyethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-amino-1-hydroxyethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 301221-57-8
• PubChem SID: 180674102
• PubChem CID: 46911994

CALCULATED PROPERTIES

• Acid pKa: 14.59229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8642852
• LogD (pH = 7.4): -1.9964784
• Log P: 0.13175818
• Molar Refractivity: 65.8508 cm^3
• Polarizability: 26.169937 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%