tert-butyl N-[(5-methylpyrrolidin-3-yl)methyl]carbamate

• ChemBase ID: 241816
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(NCC1CNC(C1)C)OC(C)(C)C
• Canonical SMILES: CC1NCC(C1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-8-5-9(6-12-8)7-13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)
• InChIKey: WKMNQHVVKMVXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-methylpyrrolidin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-methylpyrrolidin-3-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(5-methylpyrrolidin-3-yl)methyl]carbamate

Database IDs

• MDL Number: MFCD22565933
• PubChem SID: 164297726
• PubChem CID: 71756886

CALCULATED PROPERTIES

• Acid pKa: 15.840658
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2560852
• LogD (pH = 7.4): -2.1598501
• Log P: 0.98456055
• Molar Refractivity: 59.4852 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.804

Product Information

• Purity: 95%