tert-butyl N-[3-(2-methylpyrrolidin-2-yl)propyl]carbamate

• ChemBase ID: 246323
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C(=O)(OC(C)(C)C)NCCCC1(NCCC1)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC1(C)CCCN1
• InChI: InChI=1S/C13H26N2O2/c1-12(2,3)17-11(16)14-9-5-7-13(4)8-6-10-15-13/h15H,5-10H2,1-4H3,(H,14,16)
• InChIKey: GCUCPMRCMMNPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(2-methylpyrrolidin-2-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(2-methylpyrrolidin-2-yl)propyl]carbamate
• Synonyms: tert-butyl N-[3-(2-methylpyrrolidin-2-yl)propyl]carbamate

Database IDs

• MDL Number: MFCD23144284
• PubChem SID: 164302233
• PubChem CID: 71757953

CALCULATED PROPERTIES

• Acid pKa: 16.142658
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4151688
• LogD (pH = 7.4): -1.3330642
• Log P: 1.8256987
• Molar Refractivity: 68.8756 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.328

Product Information

• Purity: 95%