rel-tert-butyl (3R,4S)-4-amino-3-methoxypiperidine-1-carboxylate

• ChemBase ID: 800856
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: [C@@H]1(CCN(C[C@H]1OC)C(=O)OC(C)(C)C)N
• Canonical SMILES: CO[C@@H]1CN(CC[C@@H]1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-11(2,3)16-10(14)13-6-5-8(12)9(7-13)15-4/h8-9H,5-7,12H2,1-4H3/t8-,9+/m0/s1
• InChIKey: QNGHCFVWYKWWMU-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-tert-butyl (3R,4S)-4-amino-3-methoxypiperidine-1-carboxylate
• IUPAC Traditional name: rel-tert-butyl (3R,4S)-4-amino-3-methoxypiperidine-1-carboxylate
• Synonyms: cis-4-Amino-3-methoxy-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1171124-68-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7097905
• LogD (pH = 7.4): -1.6171468
• Log P: 0.2543242
• Molar Refractivity: 60.9186 cm^3
• Polarizability: 24.405922 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%