tert-butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate

• ChemBase ID: 804691
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(CC1N(CCC1)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCC1CCCN1C
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)13-8-7-10-6-5-9-14(10)4/h10H,5-9H2,1-4H3,(H,13,15)
• InChIKey: QEVQEWQGMDZNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate
• Synonyms: N-BOC-2-(1-METHYL-PYRROLIDIN-2-YL)-ETHYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 16.026735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8756303
• LogD (pH = 7.4): -0.38235688
• Log P: 1.4108074
• Molar Refractivity: 64.8875 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%