tert-butyl N-[4-(2-chlorophenyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 276290
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: C(=O)(NC1C(c2c(Cl)cccc2)CNC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CNCC1c1ccccc1Cl
• InChI: InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-13-9-17-8-11(13)10-6-4-5-7-12(10)16/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)
• InChIKey: XOPYEMPDULVZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(2-chlorophenyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(2-chlorophenyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl N-[4-(2-chlorophenyl)pyrrolidin-3-yl]carbamate

Database IDs

• MDL Number: MFCD19382121
• PubChem SID: 164332200
• PubChem CID: 54594108

CALCULATED PROPERTIES

• Acid pKa: 13.748397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.54692763
• LogD (pH = 7.4): 0.21617073
• Log P: 2.6676092
• Molar Refractivity: 79.399 cm^3
• Polarizability: 31.472355 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.222

Product Information

• Purity: 95%