tert-butyl 3-(2-methoxy-5-methylpyridin-3-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 51621
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(cnc(c(c1)C1CN(CC1)C(=O)OC(C)(C)C)OC)C
• Canonical SMILES: COc1ncc(cc1C1CCN(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H24N2O3/c1-11-8-13(14(20-5)17-9-11)12-6-7-18(10-12)15(19)21-16(2,3)4/h8-9,12H,6-7,10H2,1-5H3
• InChIKey: WXAYOKKIYZEPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-methoxy-5-methylpyridin-3-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-methoxy-5-methylpyridin-3-yl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-methoxy-5-methylpyridin-3-yl)pyrrolidine-1-carboxylate; tert-Butyl 3-(2-methoxy-5-methylpyridin-3-yl)-pyrrolidine-1-carboxylate; tert-Butyl 3-(2-methoxy-5-methylpyridin-3-yl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1228665-86-8
• MDL Number: MFCD15530293
• PubChem SID: 162056384
• PubChem CID: 46318157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7253363
• LogD (pH = 7.4): 2.7273977
• Log P: 2.7274241
• Molar Refractivity: 81.4571 cm^3
• Polarizability: 31.468563 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H24N2O3

DETAILS

Sigma Aldrich - ADE000810

Other Notes
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