tert-butyl N-[(3S,4R)-4-(2,5-dichlorophenyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 800106
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1c(ccc(c1)Cl)Cl
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-13-8-18-7-11(13)10-6-9(16)4-5-12(10)17/h4-6,11,13,18H,7-8H2,1-3H3,(H,19,20)/t11-,13+/m0/s1
• InChIKey: AUEWAUHQSUFWPV-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S,4R)-4-(2,5-dichlorophenyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S,4R)-4-(2,5-dichlorophenyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl (3S,4R)-4-(2,5-dichlorophenyl)pyrrolidin-3-ylcarbamate

CALCULATED PROPERTIES

• Acid pKa: 12.976674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.06194853
• LogD (pH = 7.4): 0.88179356
• Log P: 3.271654
• Molar Refractivity: 84.2038 cm^3
• Polarizability: 33.37109 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee