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

• ChemBase ID: 308628
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H]([C@H](C1)OCC)N
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-5-15-9-7-13(6-8(9)12)10(14)16-11(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9-/m0/s1
• InChIKey: FHDMKFDRCCQJTA-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 708273-40-9
• MDL Number: MFCD09800380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2564936
• LogD (pH = 7.4): -0.7617185
• Log P: 0.55117244
• Molar Refractivity: 60.8018 cm^3
• Polarizability: 24.405922 Å^3
• Polar Surface Area: 64.79 Å^2