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

• ChemBase ID: 253577
• 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)OC)N
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(13)12-5-7(11)8(6-12)14-4/h7-8H,5-6,11H2,1-4H3/t7-,8-/m0/s1
• InChIKey: STYSIWNZDIJKGC-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 429673-79-0
• MDL Number: MFCD09800388; MFCD09040597
• PubChem SID: 164309487
• PubChem CID: 16227912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6134818
• LogD (pH = 7.4): -1.118943
• Log P: 0.19436447
• Molar Refractivity: 56.0532 cm^3
• Polarizability: 22.572815 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%