1-tert-butyl 3-methyl (3R,4S)-4-(2-chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 50599
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: c1(cnc(c(c1)[C@H]1CN(C[C@@H]1C(=O)OC)C(=O)OC(C)(C)C)Cl)C
• Canonical SMILES: COC(=O)[C@H]1CN(C[C@@H]1c1cc(C)cnc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23ClN2O4/c1-10-6-11(14(18)19-7-10)12-8-20(9-13(12)15(21)23-5)16(22)24-17(2,3)4/h6-7,12-13H,8-9H2,1-5H3/t12-,13+/m1/s1
• InChIKey: UHOACTCEPNBWQZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl (3R,4S)-4-(2-chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl (3R,4S)-4-(2-chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• Synonyms: (Racemic trans)-1-tert-butyl 3-methyl 4-(2-Chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate; (Racemic trans)-1-tert-butyl 3-methyl 4-(2-Chloro-5-methylpyridin-3-yl)pyrrolidine-1,3-dicarboxylate

Database IDs

• CAS Number: 1228070-72-1
• MDL Number: MFCD13563077
• PubChem SID: 162055362
• PubChem CID: 46318142

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6393733
• LogD (pH = 7.4): 2.6394053
• Log P: 2.6394057
• Molar Refractivity: 91.4015 cm^3
• Polarizability: 35.39216 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C17H23ClN2O4

DETAILS

Sigma Aldrich - ADE000792

Other Notes
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