1-tert-butyl 2-methyl (2S)-4-oxopiperidine-1,2-dicarboxylate

• ChemBase ID: 63795
• Molecular Formular: C12H19NO5
• Molecular Mass: 257.28296
• Monoisotopic Mass: 257.12632271
• SMILES: O=C1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C1
• Canonical SMILES: COC(=O)[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h9H,5-7H2,1-4H3/t9-/m0/s1
• InChIKey: ROHLQPZIUYTLGR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S)-4-oxopiperidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S)-4-oxopiperidine-1,2-dicarboxylate
• Synonyms: (S)-1-tert-Butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate

Database IDs

• CAS Number: 756486-14-3
• MDL Number: MFCD12547027
• PubChem SID: 162029534
• PubChem CID: 45790825

CALCULATED PROPERTIES

• Acid pKa: 16.012564
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90911156
• LogD (pH = 7.4): 0.90911156
• Log P: 0.90911156
• Molar Refractivity: 62.7629 cm^3
• Polarizability: 24.95856 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%