tert-butyl 4-(pyrimidin-2-yloxy)piperidine-1-carboxylate

• ChemBase ID: 69028
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N1(CCC(CC1)Oc1ncccn1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O3/c1-14(2,3)20-13(18)17-9-5-11(6-10-17)19-12-15-7-4-8-16-12/h4,7-8,11H,5-6,9-10H2,1-3H3
• InChIKey: PVRXZBXZDBAHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(pyrimidin-2-yloxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(pyrimidin-2-yloxy)piperidine-1-carboxylate
• Synonyms: 1-Boc-4-(Pyrimidin-2-yloxy)piperidine; tert-butyl4-(pyriMidin-2-yloxy)piperidine-1-carboxylate

Database IDs

• CAS Number: 412293-91-5
• MDL Number: MFCD09028557
• PubChem SID: 162034757
• PubChem CID: 22591437

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4977912
• LogD (pH = 7.4): 1.4978013
• Log P: 1.4978014
• Molar Refractivity: 74.283 cm^3
• Polarizability: 28.848406 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%