tert-butyl N-[3-oxo-3-(pyrrolidin-1-yl)propyl]carbamate

• ChemBase ID: 806268
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(CCNC(=O)OC(C)(C)C)N1CCCC1
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)13-7-6-10(15)14-8-4-5-9-14/h4-9H2,1-3H3,(H,13,16)
• InChIKey: CTNAGDHNXAVYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-oxo-3-(pyrrolidin-1-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-oxo-3-(pyrrolidin-1-yl)propyl]carbamate
• Synonyms: (S)-2-N-BOC-AMINO-1-PYRROLIDIN-1-YL-PROPAN-1-ONE

Database IDs

• CAS Number: 138356-92-0

CALCULATED PROPERTIES

• Acid pKa: 15.388272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62784153
• LogD (pH = 7.4): 0.62784153
• Log P: 0.62784153
• Molar Refractivity: 64.7324 cm^3
• Polarizability: 25.249878 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%