rel-1-tert-butyl 3-ethyl (3R,4S)-4-aminopyrrolidine-1,3-dicarboxylate

• ChemBase ID: 800886
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: N1(C[C@H]([C@@H](C1)N)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)[C@@H]1CN(C[C@H]1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-5-17-10(15)8-6-14(7-9(8)13)11(16)18-12(2,3)4/h8-9H,5-7,13H2,1-4H3/t8-,9-/m1/s1
• InChIKey: AIZZFYPYPULRFL-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-1-tert-butyl 3-ethyl (3R,4S)-4-aminopyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: rel-1-tert-butyl 3-ethyl (3R,4S)-4-aminopyrrolidine-1,3-dicarboxylate
• Synonyms: trans-4-Amino-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester

Database IDs

• CAS Number: 362489-56-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3581645
• LogD (pH = 7.4): -0.7662345
• Log P: 0.3515881
• Molar Refractivity: 65.6981 cm^3
• Polarizability: 26.354218 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%