benzyl 4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 54855
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(=O)N(C2CCN(C(=O)OCc3ccccc3)CC2)CCN1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCNC1=O)OCc1ccccc1
• InChI: InChI=1S/C16H21N3O3/c20-15-17-8-11-19(15)14-6-9-18(10-7-14)16(21)22-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,17,20)
• InChIKey: FLMRUBYTEPLEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
• Synonyms: Benzyl 4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 72349-01-0
• MDL Number: MFCD18904313
• PubChem SID: 162059618
• PubChem CID: 23463818

CALCULATED PROPERTIES

• Acid pKa: 13.804013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73313403
• LogD (pH = 7.4): 0.733134
• Log P: 0.7331341
• Molar Refractivity: 81.8222 cm^3
• Polarizability: 31.554031 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 138 °C; 137-138°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%