1-tert-butyl 3-methyl (3S,4R)-4-(4-chloropyridin-3-yl)pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 136635
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)OC)c1cnccc1Cl
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@H]1c1cnccc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-8-11(12(9-19)14(20)22-4)10-7-18-6-5-13(10)17/h5-7,11-12H,8-9H2,1-4H3/t11-,12+/m0/s1
• InChIKey: JBCBYFOBIDCTEV-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl (3S,4R)-4-(4-chloropyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl (3S,4R)-4-(4-chloropyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• Synonyms: (trans-racemic)-1-tert-butyl 3-methyl 4-(4-chloropyridin-3-yl)pyrrolidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD15530347
• PubChem SID: 162230905
• PubChem CID: 71309958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8977028
• LogD (pH = 7.4): 1.9057039
• Log P: 1.9058071
• Molar Refractivity: 85.299 cm^3
• Polarizability: 33.58243 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C16H21ClN2O4

DETAILS

Sigma Aldrich - ADE000090

Other Notes
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