(1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate

C36H49F3N2O4 — CID 122415108

IUPAC(1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate
SMILESCCCCN1C(C)(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)N(CC)C4(C)C)c(F)c3F)c(F)c2)C1(C)C
InChIInChI=1S/C36H49F3N2O4/c1-11-13-18-41-34(5,6)21-28(36(41,9)10)44-31(42)22-14-15-23(26(37)19-22)24-16-17-25(30(39)29(24)38)32(43)45-27-20-33(3,4)40(12-2)35(27,7)8/h14-17,19,27-28H,11-13,18,20-21H2,1-10H3
InChIKeyZJHHKXPZUGRBLF-UHFFFAOYSA-N
MW630.79 g/mol
LogP8.17
Rot. Bonds9

About (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate

(1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate (PubChem CID 122415108) has the molecular formula C36H49F3N2O4 and a molecular weight of 630.79 g/mol. Its IUPAC name is (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate.

Molecular Properties

Compound Name(1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate
PubChem CID122415108
Molecular FormulaC36H49F3N2O4
Molecular Weight630.79 g/mol
Exact Mass630.36
IUPAC Name(1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate
SMILESCCCCN1C(C)(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)N(CC)C4(C)C)c(F)c3F)c(F)c2)C1(C)C
InChIInChI=1S/C36H49F3N2O4/c1-11-13-18-41-34(5,6)21-28(36(41,9)10)44-31(42)22-14-15-23(26(37)19-22)24-16-17-25(30(39)29(24)38)32(43)45-27-20-33(3,4)40(12-2)35(27,7)8/h14-17,19,27-28H,11-13,18,20-21H2,1-10H3
InChIKeyZJHHKXPZUGRBLF-UHFFFAOYSA-N
XLogP8.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate?
The IUPAC name of (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate (CID 122415108) is (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate.
What is the SMILES notation for (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate?
The canonical SMILES for (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate is CCCCN1C(C)(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)N(CC)C4(C)C)c(F)c3F)c(F)c2)C1(C)C.
What is the InChIKey of (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate?
The InChIKey is ZJHHKXPZUGRBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F3N2O4/c1-11-13-18-41-34(5,6)21-28(36(41,9)10)44-31(42)22-14-15-23(26(37)19-22)24-16-17-25(30(39)29(24)38)32(43)45-27-20-33(3,4)40(12-2)35(27,7)8/h14-17,19,27-28H,11-13,18,20-21H2,1-10H3.
What are the key properties of (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate?
(1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate has a molecular weight of 630.79 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate is sourced from PubChem (CID 122415108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).