1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate

C23H25F3N2O4 — CID 66705602

IUPAC1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(Cc2ccc(-c3ccc(F)cn3)cc2)CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H25F3N2O4/c1-21(2,3)32-20(30)28-14-23(25,26)13-22(28,19(29)31-4)11-15-5-7-16(8-6-15)18-10-9-17(24)12-27-18/h5-10,12H,11,13-14H2,1-4H3
InChIKeyMHZVEDMRJCIQTL-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.62
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 66705602) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID66705602
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(Cc2ccc(-c3ccc(F)cn3)cc2)CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H25F3N2O4/c1-21(2,3)32-20(30)28-14-23(25,26)13-22(28,19(29)31-4)11-15-5-7-16(8-6-15)18-10-9-17(24)12-27-18/h5-10,12H,11,13-14H2,1-4H3
InChIKeyMHZVEDMRJCIQTL-UHFFFAOYSA-N
XLogP4.62
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate (CID 66705602) is 1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)C1(Cc2ccc(-c3ccc(F)cn3)cc2)CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is MHZVEDMRJCIQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-21(2,3)32-20(30)28-14-23(25,26)13-22(28,19(29)31-4)11-15-5-7-16(8-6-15)18-10-9-17(24)12-27-18/h5-10,12H,11,13-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 450.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4,4-difluoro-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66705602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).