ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate

C24H28FNO6S — CID 174597474

IUPACethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)c2cccc(F)c2)ccc1C1CNC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C24H28FNO6S/c1-5-31-22(27)20-13-18(33(29,30)17-8-6-7-16(25)12-17)9-10-19(20)15-11-21(26-14-15)32-23(28)24(2,3)4/h6-10,12-13,15,21,26H,5,11,14H2,1-4H3
InChIKeyGMRKRHBVPFFICT-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.83
Rot. Bonds6

About ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate

ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate (PubChem CID 174597474) has the molecular formula C24H28FNO6S and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate
PubChem CID174597474
Molecular FormulaC24H28FNO6S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Nameethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)c2cccc(F)c2)ccc1C1CNC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C24H28FNO6S/c1-5-31-22(27)20-13-18(33(29,30)17-8-6-7-16(25)12-17)9-10-19(20)15-11-21(26-14-15)32-23(28)24(2,3)4/h6-10,12-13,15,21,26H,5,11,14H2,1-4H3
InChIKeyGMRKRHBVPFFICT-UHFFFAOYSA-N
XLogP3.83
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate?
The IUPAC name of ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate (CID 174597474) is ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate.
What is the SMILES notation for ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate?
The canonical SMILES for ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate is CCOC(=O)c1cc(S(=O)(=O)c2cccc(F)c2)ccc1C1CNC(OC(=O)C(C)(C)C)C1.
What is the InChIKey of ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate?
The InChIKey is GMRKRHBVPFFICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO6S/c1-5-31-22(27)20-13-18(33(29,30)17-8-6-7-16(25)12-17)9-10-19(20)15-11-21(26-14-15)32-23(28)24(2,3)4/h6-10,12-13,15,21,26H,5,11,14H2,1-4H3.
What are the key properties of ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate?
ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate has a molecular weight of 477.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-5-(3-fluorophenyl)sulfonylbenzoate is sourced from PubChem (CID 174597474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).