1-tert-butyl 3-methyl (3S,4R)-4-{2-fluoro-6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 51579
• Molecular Formular: C21H30FN3O5
• Molecular Mass: 423.4784032
• Monoisotopic Mass: 423.2169493
• SMILES: c1c(nc(c(c1)[C@@H]1CN(C[C@H]1C(=O)OC)C(=O)OC(C)(C)C)F)N1CCC(C1)CO
• Canonical SMILES: OCC1CCN(C1)c1ccc(c(n1)F)[C@@H]1CN(C[C@H]1C(=O)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H30FN3O5/c1-21(2,3)30-20(28)25-10-15(16(11-25)19(27)29-4)14-5-6-17(23-18(14)22)24-8-7-13(9-24)12-26/h5-6,13,15-16,26H,7-12H2,1-4H3/t13?,15-,16+/m0/s1
• InChIKey: LEWZNGHVDNDITL-PXWJKWRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl (3S,4R)-4-{2-fluoro-6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl (3S,4R)-4-{2-fluoro-6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}pyrrolidine-1,3-dicarboxylate
• Synonyms: (trans)-1-tert-butyl 3-methyl 4-(2-fluoro-6-(3-(hydroxymethyl)pyrrolidin-1-yl)pyridin-3-yl)pyrrolidine-1,3-dicarboxylate; (trans)-1-tert-Butyl 3-methyl 4-(2-fluoro-6-(3-(hy droxymethyl)pyrrolidin-1-yl)pyridin-3-yl)pyrrolidi; (trans)-1-tert-butyl 3-methyl 4-(2-fluoro-6-(3-(hydroxymethyl)pyrrolidin-1-yl)pyridin-3-yl)pyrrolidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD16628216
• PubChem SID: 162056342
• PubChem CID: 49761567

CALCULATED PROPERTIES

• Acid pKa: 15.428478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9165424
• LogD (pH = 7.4): 1.9165448
• Log P: 1.9165448
• Molar Refractivity: 110.3099 cm^3
• Polarizability: 41.652977 Å^3
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C21H30FN3O5

DETAILS

Sigma Aldrich - ADE000119

Other Notes
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