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

• ChemBase ID: 32970
• Molecular Formular: C16H20ClIN2O4
• Molecular Mass: 466.69847
• Monoisotopic Mass: 466.01563281
• SMILES: c1cnc(c(c1I)[C@@H]1CN(C[C@H]1C(=O)OC)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@H]1c1c(I)ccnc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20ClIN2O4/c1-16(2,3)24-15(22)20-7-9(10(8-20)14(21)23-4)12-11(18)5-6-19-13(12)17/h5-6,9-10H,7-8H2,1-4H3/t9-,10-/m1/s1
• InChIKey: WYGBEWJBJRVROL-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl (3S,4R)-4-(2-chloro-4-iodopyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl (3S,4R)-4-(2-chloro-4-iodopyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• Synonyms: 1-tert-Butyl 3-methyl 4-(2-chloro-4-iodopyridin-3-yl)pyrrolidine-1,3-dicarboxylate; 1-tert-Butyl 3-methyl 4-(2-chloro-4-iodopyridin-3-yl)pyrrolidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD11857717
• PubChem SID: 160996277
• PubChem CID: 46736840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0549276
• LogD (pH = 7.4): 3.0549288
• Log P: 3.0549288
• Molar Refractivity: 99.7228 cm^3
• Polarizability: 38.915874 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): C16H20ClIN2O4

DETAILS

Sigma Aldrich - ADE000580

Other Notes
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