tert-butyl (2R)-2-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carboxylate

• ChemBase ID: 184185
• Molecular Formular: C19H33N3O6
• Molecular Mass: 399.48182
• Monoisotopic Mass: 399.23693579
• SMILES: C(=O)(N1[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)OC)CC(C)C)CCC1)OC(C)(C)C
• Canonical SMILES: COC(=O)CNC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C19H33N3O6/c1-12(2)10-13(16(24)20-11-15(23)27-6)21-17(25)14-8-7-9-22(14)18(26)28-19(3,4)5/h12-14H,7-11H2,1-6H3,(H,20,24)(H,21,25)/t13-,14-/m1/s1
• InChIKey: SNRPFMOFRSDHHF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164240095
• PubChem CID: 7076443

CALCULATED PROPERTIES

• Acid pKa: 11.999562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9442535
• LogD (pH = 7.4): 0.94424397
• Log P: 0.9442536
• Molar Refractivity: 101.603 cm^3
• Polarizability: 40.193367 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds