tert-butyl 2-(2-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 60624
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: C1CCC(N1C(=O)OC(C)(C)C)c1ccnc(n1)C
• Canonical SMILES: O=C(N1CCCC1c1ccnc(n1)C)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O2/c1-10-15-8-7-11(16-10)12-6-5-9-17(12)13(18)19-14(2,3)4/h7-8,12H,5-6,9H2,1-4H3
• InChIKey: RIFFGDVFKKEDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 2-(2-methylpyrimidin-4-yl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD19103510
• PubChem SID: 162026365
• PubChem CID: 56760834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0309553
• LogD (pH = 7.4): 2.031197
• Log P: 2.0312002
• Molar Refractivity: 72.3539 cm^3
• Polarizability: 28.058926 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false