tert-butyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate

• ChemBase ID: 256609
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H]([C@@H](C1)O)NC
• Canonical SMILES: CN[C@@H]1CN(C[C@H]1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-7(11-4)8(13)6-12/h7-8,11,13H,5-6H2,1-4H3/t7-,8-/m1/s1
• InChIKey: IJLLHXGWHBTSPV-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD10686936
• PubChem SID: 164312519
• PubChem CID: 28819679

CALCULATED PROPERTIES

• Acid pKa: 14.16915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0760493
• LogD (pH = 7.4): -1.6407424
• Log P: -0.016181644
• Molar Refractivity: 56.0766 cm^3
• Polarizability: 22.50289 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%