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

C30H36F4N2O4 — CID 122415101

IUPAC(2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)c(F)c2F)C(C)(C)N1
InChIInChI=1S/C30H36F4N2O4/c1-27(2)13-19(29(5,6)35-27)39-25(37)17-11-9-15(21(31)23(17)33)16-10-12-18(24(34)22(16)32)26(38)40-20-14-28(3,4)36-30(20,7)8/h9-12,19-20,35-36H,13-14H2,1-8H3
InChIKeyCRBVSJKSNFNPKM-UHFFFAOYSA-N
MW564.62 g/mol
LogP6.06
Rot. Bonds5

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

(2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate (PubChem CID 122415101) has the molecular formula C30H36F4N2O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
PubChem CID122415101
Molecular FormulaC30H36F4N2O4
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name(2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)c(F)c2F)C(C)(C)N1
InChIInChI=1S/C30H36F4N2O4/c1-27(2)13-19(29(5,6)35-27)39-25(37)17-11-9-15(21(31)23(17)33)16-10-12-18(24(34)22(16)32)26(38)40-20-14-28(3,4)36-30(20,7)8/h9-12,19-20,35-36H,13-14H2,1-8H3
InChIKeyCRBVSJKSNFNPKM-UHFFFAOYSA-N
XLogP6.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
The IUPAC name of (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) is (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate.
What is the SMILES notation for (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
The canonical SMILES for (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate is CC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)c(F)c2F)C(C)(C)N1.
What is the InChIKey of (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
The InChIKey is CRBVSJKSNFNPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N2O4/c1-27(2)13-19(29(5,6)35-27)39-25(37)17-11-9-15(21(31)23(17)33)16-10-12-18(24(34)22(16)32)26(38)40-20-14-28(3,4)36-30(20,7)8/h9-12,19-20,35-36H,13-14H2,1-8H3.
What are the key properties of (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate?
(2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate has a molecular weight of 564.62 g/mol, XLogP of 6.06, 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) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate is sourced from PubChem (CID 122415101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).