1-tert-butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 87318
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: N1(C[C@H](C[C@@H]1C(=O)OC)N)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](CN1C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6,12H2,1-4H3/t7-,8+/m0/s1
• InChIKey: IOLQYMRFIIVPMQ-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate
• Synonyms: 1-tert-Butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate; Methyl (2R,4S)-4-aminopyrrolidine-2-carboxylate, N1-BOC protected

Database IDs

• MDL Number: MFCD08704545
• PubChem SID: 162074426
• PubChem CID: 1519499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8939984
• LogD (pH = 7.4): -1.8416864
• Log P: 0.07736629
• Molar Refractivity: 60.8039 cm^3
• Polarizability: 24.525623 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant