3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid

C15H18FNO6S — CID 168674848

IUPAC3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(C(CC(=O)O)N2CC(CS(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C15H18FNO6S/c1-23-12-4-2-3-11(6-12)13(7-15(19)20)17-8-10(5-14(17)18)9-24(16,21)22/h2-4,6,10,13H,5,7-9H2,1H3,(H,19,20)
InChIKeyUAOPQVJQVBFWCE-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.36
Rot. Bonds7

About 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid

3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid (PubChem CID 168674848) has the molecular formula C15H18FNO6S and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid
PubChem CID168674848
Molecular FormulaC15H18FNO6S
Molecular Weight359.38 g/mol
Exact Mass359.08
IUPAC Name3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(C(CC(=O)O)N2CC(CS(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C15H18FNO6S/c1-23-12-4-2-3-11(6-12)13(7-15(19)20)17-8-10(5-14(17)18)9-24(16,21)22/h2-4,6,10,13H,5,7-9H2,1H3,(H,19,20)
InChIKeyUAOPQVJQVBFWCE-UHFFFAOYSA-N
XLogP1.36
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716580
3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid
CID 168680363
2-(3-methoxyphenyl)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]acetic acid
CID 168680334
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 168506661
3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid
CID 168698905
3-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168701581
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674692
methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837
[5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674879
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674669

Frequently Asked Questions

What is the IUPAC name of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid (CID 168674848) is 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid is COc1cccc(C(CC(=O)O)N2CC(CS(=O)(=O)F)CC2=O)c1.
What is the InChIKey of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is UAOPQVJQVBFWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO6S/c1-23-12-4-2-3-11(6-12)13(7-15(19)20)17-8-10(5-14(17)18)9-24(16,21)22/h2-4,6,10,13H,5,7-9H2,1H3,(H,19,20).
What are the key properties of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid?
3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid has a molecular weight of 359.38 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 168674848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).