1-benzyl 2-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 90712
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1([C@H](CCC1)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: O=C([C@H]1CCCN1C(=O)OCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m1/s1
• InChIKey: OULMZZGGALAOLR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
• Synonyms: L-Proline tert-butyl ester, N-CBZ protected; tert-Butyl (2S)-1-[(Benzyloxy)carbonyl]pyrrolidine-2-carboxylate; tert-Butyl (2S)-pyrrolidine-2-carboxylate, N-CBZ protected

Database IDs

• CAS Number: 16881-39-3
• PubChem SID: 162077456
• PubChem CID: 6931580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.056419
• LogD (pH = 7.4): 3.056419
• Log P: 3.056419
• Molar Refractivity: 82.4411 cm^3
• Polarizability: 32.52999 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45°C
• Boiling Point: 51°C/1mm

Safety Information

• Storage Warning: Irritant