tert-butyl N-[4-(3-methoxyphenyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 276288
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(NC1C(c2cc(OC)ccc2)CNC1)OC(C)(C)C
• Canonical SMILES: COc1cccc(c1)C1CNCC1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-14-10-17-9-13(14)11-6-5-7-12(8-11)20-4/h5-8,13-14,17H,9-10H2,1-4H3,(H,18,19)
• InChIKey: HTRFINCTPOSBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(3-methoxyphenyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(3-methoxyphenyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl N-[4-(3-methoxyphenyl)pyrrolidin-3-yl]carbamate

Database IDs

• MDL Number: MFCD19382119
• PubChem SID: 164332198
• PubChem CID: 54594107

CALCULATED PROPERTIES

• Acid pKa: 14.410613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3142971
• LogD (pH = 7.4): -0.6297924
• Log P: 1.9058932
• Molar Refractivity: 81.0574 cm^3
• Polarizability: 32.11688 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.428

Product Information

• Purity: 95%