tert-butyl 4-[4-(methoxycarbonyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase ID: 42209
• Molecular Formular: C16H26N2O5
• Molecular Mass: 326.38804
• Monoisotopic Mass: 326.18417194
• SMILES: N1(C(=O)CC(C1)C(=O)OC)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: COC(=O)C1CC(=O)N(C1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)17-7-5-12(6-8-17)18-10-11(9-13(18)19)14(20)22-4/h11-12H,5-10H2,1-4H3
• InChIKey: HDJKYBGHNCMEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(methoxycarbonyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(methoxycarbonyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[4-(methoxycarbonyl)-2-oxo-1-pyrrolidinyl]tetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-[4-(methoxycarbonyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate; Methyl 1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylate; 4-[4-(Methoxycarbonyl)-2-oxopyrrolidin-1-yl]piperidine, N-BOC protected

Database IDs

• CAS Number: 937601-48-4
• MDL Number: MFCD08689666
• PubChem SID: 162046972
• PubChem CID: 18526033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09556373
• LogD (pH = 7.4): 0.09556404
• Log P: 0.095564045
• Molar Refractivity: 83.1611 cm^3
• Polarizability: 32.711178 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%