1-tert-butyl 2-methyl (2S)-2,3-dihydro-1H-pyrrole-1,2-dicarboxylate

• ChemBase ID: 162640
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C1=CN([C@@H](C1)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5,7-8H,6H2,1-4H3/t8-/m0/s1
• InChIKey: WGCPPYJWSDCBNC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S)-2,3-dihydro-1H-pyrrole-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
• Synonyms: (2S)-2,3-Dihydro-1H-pyrrole-1,2-dicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester; (S)-2,3-Dihydro-1H-pyrrole-1,2-dicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester; N-Boc-L-proline-4-ene Methyl Ester

Database IDs

• CAS Number: 83548-46-3
• PubChem SID: 162256775
• PubChem CID: 11770186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3439248
• LogD (pH = 7.4): 1.3439248
• Log P: 1.3439248
• Molar Refractivity: 57.9216 cm^3
• Polarizability: 22.747396 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B664240

A L-proline derivative used in the preparation of intermediates for dipeptidyl peptidase (DPP) IV inhibitors