tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 293845
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: O[C@@H]1[C@@H](N)CN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5,10H2,1-3H3/t6-,7-/m0/s1
• InChIKey: MOZOQDNRVPHFOO-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
• Synonyms: tert-butyl trans-3-amino-4-hydroxy-1-pyrrolidinecarboxylate; 1-Boc-(3S,4S)-3-amino-4-hydroxypyrrolidine

Database IDs

• CAS Number: 190792-74-6; 148214-90-8
• MDL Number: MFCD06858457; MFCD11111139
• PubChem SID: 180679376
• PubChem CID: 10465457

CALCULATED PROPERTIES

• Acid pKa: 14.175874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2971327
• LogD (pH = 7.4): -1.8633006
• Log P: -0.44876203
• Molar Refractivity: 51.302 cm^3
• Polarizability: 20.672314 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%