1-tert-butyl 2-methyl 2-methylpyrrolidine-1,2-dicarboxylate

• ChemBase ID: 60577
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: N1(C(CCC1)(C)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1(C)CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-8-6-7-12(13,4)9(14)16-5/h6-8H2,1-5H3
• InChIKey: KXFNLDIOHLDSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl 2-methylpyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl 2-methylpyrrolidine-1,2-dicarboxylate
• Synonyms: 1-tert-Butyl 2-methyl 2-methylpyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 317355-80-9
• MDL Number: MFCD18642785
• PubChem SID: 162026318
• PubChem CID: 23512223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7647116
• LogD (pH = 7.4): 1.7647116
• Log P: 1.7647116
• Molar Refractivity: 62.5418 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false