1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C14H18FNO4S — CID 168713228

IUPAC1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCCOc1cccc(C(C)N2CC(S(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C14H18FNO4S/c1-3-20-12-6-4-5-11(7-12)10(2)16-9-13(8-14(16)17)21(15,18)19/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyVOIRASSVAPITHJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.05
Rot. Bonds5

About 1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713228) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713228
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCCOc1cccc(C(C)N2CC(S(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C14H18FNO4S/c1-3-20-12-6-4-5-11(7-12)10(2)16-9-13(8-14(16)17)21(15,18)19/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyVOIRASSVAPITHJ-UHFFFAOYSA-N
XLogP2.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168686961
1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713263
1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713162
5-oxo-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168713164
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713150
5-oxo-1-(1-pyridin-4-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168713177
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713785
1-benzhydryl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714742
1-[(1S)-1-naphthalen-2-ylethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716593
1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716499
5-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-sulfonyl chloride
CID 168710911
1-(3-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717122

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713228) is 1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is CCOc1cccc(C(C)N2CC(S(=O)(=O)F)CC2=O)c1.
What is the InChIKey of 1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is VOIRASSVAPITHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-3-20-12-6-4-5-11(7-12)10(2)16-9-13(8-14(16)17)21(15,18)19/h4-7,10,13H,3,8-9H2,1-2H3.
What are the key properties of 1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 315.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).