1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C13H16FNO4S — CID 168713263

IUPAC1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCOc1ccc([C@H](C)N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C13H16FNO4S/c1-9(10-3-5-11(19-2)6-4-10)15-8-12(7-13(15)16)20(14,17)18/h3-6,9,12H,7-8H2,1-2H3/t9-,12?/m0/s1
InChIKeyQWWFXYFCUKCCKU-QHGLUPRGSA-N
MW301.34 g/mol
LogP1.66
Rot. Bonds4

About 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713263) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713263
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCOc1ccc([C@H](C)N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C13H16FNO4S/c1-9(10-3-5-11(19-2)6-4-10)15-8-12(7-13(15)16)20(14,17)18/h3-6,9,12H,7-8H2,1-2H3/t9-,12?/m0/s1
InChIKeyQWWFXYFCUKCCKU-QHGLUPRGSA-N
XLogP1.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716591
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168713247
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-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713162
1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
CID 123749070
(4R)-4-(1-hydroxyethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 134325581
4-(hydroxymethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 163594189
5-oxo-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168713164
1-[1-(3-ethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713228
4-(1-hydroxypropyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 123475689
1-[(1S)-1-naphthalen-2-ylethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716593

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713263) is 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is COc1ccc([C@H](C)N2CC(S(=O)(=O)F)CC2=O)cc1.
What is the InChIKey of 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is QWWFXYFCUKCCKU-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9(10-3-5-11(19-2)6-4-10)15-8-12(7-13(15)16)20(14,17)18/h3-6,9,12H,7-8H2,1-2H3/t9-,12?/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 301.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).