bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate

C24H35FN2O4 — CID 122414940

IUPACbis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCC1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)NC3(C)C)c(F)c2)C(C)(C)N1
InChIInChI=1S/C24H35FN2O4/c1-21(2)12-17(23(5,6)26-21)30-19(28)14-9-10-15(16(25)11-14)20(29)31-18-13-22(3,4)27-24(18,7)8/h9-11,17-18,26-27H,12-13H2,1-8H3
InChIKeyHQPFLKMEIKSOIW-UHFFFAOYSA-N
MW434.55 g/mol
LogP3.98
Rot. Bonds4

About bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate

bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate (PubChem CID 122414940) has the molecular formula C24H35FN2O4 and a molecular weight of 434.55 g/mol. Its IUPAC name is bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
PubChem CID122414940
Molecular FormulaC24H35FN2O4
Molecular Weight434.55 g/mol
Exact Mass434.26
IUPAC Namebis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCC1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)NC3(C)C)c(F)c2)C(C)(C)N1
InChIInChI=1S/C24H35FN2O4/c1-21(2)12-17(23(5,6)26-21)30-19(28)14-9-10-15(16(25)11-14)20(29)31-18-13-22(3,4)27-24(18,7)8/h9-11,17-18,26-27H,12-13H2,1-8H3
InChIKeyHQPFLKMEIKSOIW-UHFFFAOYSA-N
XLogP3.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,2,6,6-Tetramethylpiperidin-4-yl) 2-fluoro-4-methylbenzoate
CID 57864876
Bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 121244641
1-O-(2,2,7,7-tetramethylazepan-4-yl) 4-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 122414941
Bis(2,2,7,7-tetramethylazepan-4-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 122414942
4-O-(2,2,7,7-tetramethylazepan-4-yl) 1-O-(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 122414943
Bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 122414944
(2,2,5,5-Tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
CID 122415096
(2,2,5,5-Tetramethylpyrrolidin-3-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
CID 122415097
(2,2,5,5-Tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
CID 122415098
(2,2,7,7-Tetramethylazepan-4-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
CID 122415099
(2,2,5,5-Tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
CID 122415101
(2,2,7,7-Tetramethylazepan-4-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
CID 122415102

Frequently Asked Questions

What is the IUPAC name of bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
The IUPAC name of bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate (CID 122414940) is bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate is CC1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)NC3(C)C)c(F)c2)C(C)(C)N1.
What is the InChIKey of bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
The InChIKey is HQPFLKMEIKSOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2O4/c1-21(2)12-17(23(5,6)26-21)30-19(28)14-9-10-15(16(25)11-14)20(29)31-18-13-22(3,4)27-24(18,7)8/h9-11,17-18,26-27H,12-13H2,1-8H3.
What are the key properties of bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate has a molecular weight of 434.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 122414940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).