tert-butyl N-(1-methylpyrrolidin-3-yl)carbamate

• ChemBase ID: 235048
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(NC1CN(CC1)C)OC(C)(C)C
• Canonical SMILES: CN1CCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)11-8-5-6-12(4)7-8/h8H,5-7H2,1-4H3,(H,11,13)
• InChIKey: ZAAYKTCDODPVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-methylpyrrolidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-methylpyrrolidin-3-yl)carbamate
• Synonyms: tert-butyl N-(1-methylpyrrolidin-3-yl)carbamate

Database IDs

• MDL Number: MFCD17011777
• PubChem SID: 164290958
• PubChem CID: 23544388

CALCULATED PROPERTIES

• Acid pKa: 14.925641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6773983
• LogD (pH = 7.4): 0.09115985
• Log P: 0.8334849
• Molar Refractivity: 55.3775 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.496

Product Information

• Purity: 95%