tert-butyl N-[(2R)-3-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-oxo-2-(propan-2-yl)propyl]carbamate

• ChemBase ID: 161819
• Molecular Formular: C23H36N2O4
• Molecular Mass: 404.54294
• Monoisotopic Mass: 404.26750764
• SMILES: C(=O)([C@@H](CNC(=O)OC(C)(C)C)C(C)C)N1CCC[C@H]1COCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@H](C(=O)N1CCC[C@H]1COCc1ccccc1)C(C)C
• InChI: InChI=1S/C23H36N2O4/c1-17(2)20(14-24-22(27)29-23(3,4)5)21(26)25-13-9-12-19(25)16-28-15-18-10-7-6-8-11-18/h6-8,10-11,17,19-20H,9,12-16H2,1-5H3,(H,24,27)/t19-,20-/m0/s1
• InChIKey: VLIGWYPLXSHODT-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-3-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-oxo-2-(propan-2-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-3-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-2-isopropyl-3-oxopropyl]carbamate
• Synonyms: [1-(2-Benzyloxymethyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-carbamic Acid tert-Butyl Ester

Database IDs

• CAS Number: 1217630-30-2
• PubChem SID: 162255954
• PubChem CID: 29973641

CALCULATED PROPERTIES

• Acid pKa: 15.166448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6396797
• LogD (pH = 7.4): 3.6396801
• Log P: 3.6396804
• Molar Refractivity: 113.7828 cm^3
• Polarizability: 44.7055 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Light-Yellow Oil