tert-butyl N-[(1-ethylpyrrolidin-2-yl)methyl]carbamate

• ChemBase ID: 75125
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: N1(CCCC1CNC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-5-14-8-6-7-10(14)9-13-11(15)16-12(2,3)4/h10H,5-9H2,1-4H3,(H,13,15)
• InChIKey: BPRMDAOAWMQXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1-ethylpyrrolidin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1-ethylpyrrolidin-2-yl)methyl]carbamate
• Synonyms: tert-Butyl (1-ethylpyrrolidin-2-yl)methylcarbamate 97%

Database IDs

• MDL Number: MFCD07776957
• PubChem SID: 162040043
• PubChem CID: 44118530

CALCULATED PROPERTIES

• Acid pKa: 15.37264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2979897
• LogD (pH = 7.4): 0.415323
• Log P: 1.7076555
• Molar Refractivity: 64.7707 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant