(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate

C30H38F2N2O4 — CID 122415098

IUPAC(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)cc2)C(C)(C)N1
InChIInChI=1S/C30H38F2N2O4/c1-27(2)15-21(29(5,6)33-27)37-25(35)18-11-9-17(10-12-18)19-13-14-20(24(32)23(19)31)26(36)38-22-16-28(3,4)34-30(22,7)8/h9-14,21-22,33-34H,15-16H2,1-8H3
InChIKeyCSDRCMABRHGPDW-UHFFFAOYSA-N
MW528.64 g/mol
LogP5.78
Rot. Bonds5

About (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate

(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (PubChem CID 122415098) has the molecular formula C30H38F2N2O4 and a molecular weight of 528.64 g/mol. Its IUPAC name is (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
PubChem CID122415098
Molecular FormulaC30H38F2N2O4
Molecular Weight528.64 g/mol
Exact Mass528.28
IUPAC Name(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)cc2)C(C)(C)N1
InChIInChI=1S/C30H38F2N2O4/c1-27(2)15-21(29(5,6)33-27)37-25(35)18-11-9-17(10-12-18)19-13-14-20(24(32)23(19)31)26(36)38-22-16-28(3,4)34-30(22,7)8/h9-14,21-22,33-34H,15-16H2,1-8H3
InChIKeyCSDRCMABRHGPDW-UHFFFAOYSA-N
XLogP5.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 55.78
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
1-[4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]phenyl]ethanone
CID 68924801
1-[4-[4-Fluoro-2-(pyrrolidin-3-yloxymethyl)phenyl]phenyl]ethanone
CID 68924803
4-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]benzoic acid
CID 68931749
4-[4-Fluoro-2-(pyrrolidin-3-yloxymethyl)phenyl]benzoic acid
CID 68931750
(2,2,6,6-Tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzoate
CID 118874281
(2,2,6,6-Tetramethylpiperidin-4-yl) 3-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]-2-(trifluoromethyl)benzoate
CID 118874374
(2,2,6,6-Tetramethylpiperidin-4-yl) 2-fluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate
CID 118874386
(2,2,6,6-Tetramethylpiperidin-4-yl) 2,3-difluoro-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzoate
CID 118874394
(2,2,6,6-Tetramethylpiperidin-4-yl) 2-fluoro-4-[4-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]phenyl]benzoate
CID 118874409
Bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 121244641
Bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 122414940

Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The IUPAC name of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (CID 122415098) is (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.
What is the SMILES notation for (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The canonical SMILES for (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is CC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)cc2)C(C)(C)N1.
What is the InChIKey of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The InChIKey is CSDRCMABRHGPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N2O4/c1-27(2)15-21(29(5,6)33-27)37-25(35)18-11-9-17(10-12-18)19-13-14-20(24(32)23(19)31)26(36)38-22-16-28(3,4)34-30(22,7)8/h9-14,21-22,33-34H,15-16H2,1-8H3.
What are the key properties of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate has a molecular weight of 528.64 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is sourced from PubChem (CID 122415098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).