tert-butyl 1-methylpyrrolidine-3-carboxylate

• ChemBase ID: 54260
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C1(CN(CC1)C)C(=O)OC(C)(C)C
• Canonical SMILES: CN1CCC(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO2/c1-10(2,3)13-9(12)8-5-6-11(4)7-8/h8H,5-7H2,1-4H3
• InChIKey: VORMBALJARSMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-methylpyrrolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl 1-methylpyrrolidine-3-carboxylate
• Synonyms: 1-Methyl-pyrrolidine-3-carboxylic acid tert-butyl ester; 3-(tert-Butoxycarbonyl)-1-methylpyrrolidine; tert-Butyl 1-methylpyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD11227161
• PubChem SID: 162059023
• PubChem CID: 23079662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7394377
• LogD (pH = 7.4): 0.0029304356
• Log P: 1.1744726
• Molar Refractivity: 52.1897 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%