tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 309503
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: C(=O)(N1C[C@H]([C@@H](CC1)CN)O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CCN(C[C@H]1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13/h8-9,14H,4-7,12H2,1-3H3/t8-,9+/m0/s1
• InChIKey: GAGALXYDHSHHCD-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate
• Synonyms: tert-butyl rac-(3S,4S)-4-(aminomethyl)-3-hydroxy-1-piperidinecarboxylate

Database IDs

• CAS Number: 219975-84-5
• MDL Number: MFCD18381924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.263705
• LogD (pH = 7.4): -2.3627646
• Log P: -0.27125373
• Molar Refractivity: 61.151 cm^3
• Polarizability: 24.335554 Å^3
• Polar Surface Area: 75.79 Å^2