1-benzyl 2-tert-butyl pyrazolidine-1,2-dicarboxylate

• ChemBase ID: 796038
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C1CN(N(C1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCN1C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-11-7-10-17(18)14(19)21-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
• InChIKey: UVPBTBMYZNTBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-tert-butyl pyrazolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-tert-butyl pyrazolidine-1,2-dicarboxylate
• Synonyms: 1-benzyl 2-tert-butyl pyrazolidine-1,2-dicarboxylate pyrazolidine-1,2-dicarboxylic acid 1-benzyl ester 2-tert-butyl ester

Database IDs

• CAS Number: 57699-89-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7330642
• LogD (pH = 7.4): 2.7330642
• Log P: 2.7330642
• Molar Refractivity: 81.687 cm^3
• Polarizability: 31.84245 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%