tert-butyl N-{2-[2-(pyrrolidin-1-yl)phenyl]ethyl}carbamate

• ChemBase ID: 256726
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(c2c(CCNC(=O)OC(C)(C)C)cccc2)CCCC1
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ccccc1N1CCCC1
• InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)18-11-10-14-8-4-5-9-15(14)19-12-6-7-13-19/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,18,20)
• InChIKey: RSGQOSJSZUPUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[2-(pyrrolidin-1-yl)phenyl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[2-(pyrrolidin-1-yl)phenyl]ethyl}carbamate
• Synonyms: tert-butyl 2-(2-pyrrolidin-1-ylphenyl)ethylcarbamate

Database IDs

• MDL Number: MFCD11099456
• PubChem SID: 164312636
• PubChem CID: 39869621

CALCULATED PROPERTIES

• Acid pKa: 15.806794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.337478
• LogD (pH = 7.4): 3.3928604
• Log P: 3.393614
• Molar Refractivity: 86.129 cm^3
• Polarizability: 32.893887 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.975

Product Information

• Purity: 95%