tert-butyl (3S)-3-(methylamino)piperidine-1-carboxylate

• ChemBase ID: 294057
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: CN[C@@H]1CN(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: CN[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-6-9(8-13)12-4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: XRRRUOWSHGFPTI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(methylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(methylamino)piperidine-1-carboxylate
• Synonyms: (S)-1-N-Boc-3-Methylaminopiperidine

Database IDs

• CAS Number: 912368-73-1
• PubChem SID: 180679588
• PubChem CID: 25631268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0082524
• LogD (pH = 7.4): -1.0921016
• Log P: 1.1914757
• Molar Refractivity: 59.6241 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%