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

• ChemBase ID: 797500
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: N1([C@@H](CC=C1)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-5-16-10(14)9-7-6-8-13(9)11(15)17-12(2,3)4/h6,8-9H,5,7H2,1-4H3/t9-/m0/s1
• InChIKey: AZVLZXHTXUIWRZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-ethyl (2S)-2,3-dihydro-1H-pyrrole-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-ethyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
• Synonyms: (S)-1-Boc-2,3-dihydro-2-pyrrolecarboxylic acid ethyl ester

Database IDs

• CAS Number: 178172-26-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7007327
• LogD (pH = 7.4): 1.7007327
• Log P: 1.7007327
• Molar Refractivity: 62.6702 cm^3
• Polarizability: 24.576635 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%