tert-butyl N-(2-{[2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]amino}ethyl)carbamate

• ChemBase ID: 78617
• Molecular Formular: C14H27N3O4
• Molecular Mass: 301.38188
• Monoisotopic Mass: 301.20015636
• SMILES: N1(C(=O)CCC1)CC(O)CNCCNC(=O)OC(C)(C)C
• Canonical SMILES: OC(CN1CCCC1=O)CNCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O4/c1-14(2,3)21-13(20)16-7-6-15-9-11(18)10-17-8-4-5-12(17)19/h11,15,18H,4-10H2,1-3H3,(H,16,20)
• InChIKey: BVXKBSLSSYVPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{[2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]amino}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-{[2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]amino}ethyl)carbamate
• Synonyms: tert-Butyl N-(2-{[2-hydroxy-3-(2-oxotetrahydro-1H-pyrrol-1-yl)propyl]amino}ethyl)carbamate

Database IDs

• MDL Number: MFCD00728722
• PubChem SID: 162043380
• PubChem CID: 2774053

CALCULATED PROPERTIES

• Acid pKa: 14.416653
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6809604
• LogD (pH = 7.4): -2.1906958
• Log P: -0.655558
• Molar Refractivity: 78.6643 cm^3
• Polarizability: 31.100798 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant