tert-butyl 3-nitropiperidine-1-carboxylate

• ChemBase ID: 63878
• Molecular Formular: C10H18N2O4
• Molecular Mass: 230.26092
• Monoisotopic Mass: 230.12665707
• SMILES: O(C(C)(C)C)C(=O)N1CC([N+](=O)[O-])CCC1
• Canonical SMILES: [O-][N+](=O)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O4/c1-10(2,3)16-9(13)11-6-4-5-8(7-11)12(14)15/h8H,4-7H2,1-3H3
• InChIKey: GSYKFOZNUUEUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-nitropiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-nitropiperidine-1-carboxylate
• Synonyms: tert-Butyl 3-Nitropiperidine-1-carboxylate

Database IDs

• CAS Number: 1313738-96-3
• MDL Number: MFCD19443921
• PubChem SID: 162029617
• PubChem CID: 53346565

CALCULATED PROPERTIES

• Acid pKa: 8.182624
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4029883
• LogD (pH = 7.4): 1.3376148
• Log P: 1.4038888
• Molar Refractivity: 57.5183 cm^3
• Polarizability: 22.332947 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%