(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate

C33H44F2N2O4 — CID 122415103

IUPAC(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
SMILESCCCN1C(C)(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)cc2)C1(C)C
InChIInChI=1S/C33H44F2N2O4/c1-10-17-37-31(4,5)19-25(33(37,8)9)41-28(38)21-13-11-20(12-14-21)22-15-16-23(27(35)26(22)34)29(39)40-24-18-30(2,3)36-32(24,6)7/h11-16,24-25,36H,10,17-19H2,1-9H3
InChIKeyYZSFHDQEMDTESB-UHFFFAOYSA-N
MW570.72 g/mol
LogP6.91
Rot. Bonds7

About (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate

(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (PubChem CID 122415103) has the molecular formula C33H44F2N2O4 and a molecular weight of 570.72 g/mol. Its IUPAC name is (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
PubChem CID122415103
Molecular FormulaC33H44F2N2O4
Molecular Weight570.72 g/mol
Exact Mass570.33
IUPAC Name(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
SMILESCCCN1C(C)(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)cc2)C1(C)C
InChIInChI=1S/C33H44F2N2O4/c1-10-17-37-31(4,5)19-25(33(37,8)9)41-28(38)21-13-11-20(12-14-21)22-15-16-23(27(35)26(22)34)29(39)40-24-18-30(2,3)36-32(24,6)7/h11-16,24-25,36H,10,17-19H2,1-9H3
InChIKeyYZSFHDQEMDTESB-UHFFFAOYSA-N
XLogP6.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The IUPAC name of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (CID 122415103) is (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-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-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The canonical SMILES for (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is CCCN1C(C)(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3F)cc2)C1(C)C.
What is the InChIKey of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The InChIKey is YZSFHDQEMDTESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F2N2O4/c1-10-17-37-31(4,5)19-25(33(37,8)9)41-28(38)21-13-11-20(12-14-21)22-15-16-23(27(35)26(22)34)29(39)40-24-18-30(2,3)36-32(24,6)7/h11-16,24-25,36H,10,17-19H2,1-9H3.
What are the key properties of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
(2,2,5,5-tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate has a molecular weight of 570.72 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 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-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is sourced from PubChem (CID 122415103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).