tert-butyl N-[2-(piperidin-3-yl)ethyl]carbamate

• ChemBase ID: 34642
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C1CNCC(C1)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCC1CCCNC1
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-10-5-4-7-13-9-10/h10,13H,4-9H2,1-3H3,(H,14,15)
• InChIKey: XQIKKZRRQGXGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(piperidin-3-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(piperidin-3-yl)ethyl]carbamate
• Synonyms: tert-Butyl 2-piperidin-3-ylethylcarbamate; tert-Butyl (2-piperidin-3-ylethyl)carbamate; tert-butyl (2-piperidin-3-ylethyl)carbamate; tert-butyl 2-(piperidin-3-yl)ethylcarbamate

Database IDs

• CAS Number: 215305-98-9
• MDL Number: MFCD01318364
• PubChem SID: 160997949
• PubChem CID: 4362805

CALCULATED PROPERTIES

• Acid pKa: 16.092075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8112794
• LogD (pH = 7.4): -1.244364
• Log P: 1.4155661
• Molar Refractivity: 64.3672 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H24N2O2

DETAILS

Sigma Aldrich - CBR00425

Other Notes
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Legal Information
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