[1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C16H22FNO5S — CID 168675384

IUPAC[1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCOc1ccc(CCN2CC(CS(=O)(=O)F)CC2=O)cc1OC
InChIInChI=1S/C16H22FNO5S/c1-3-23-14-5-4-12(8-15(14)22-2)6-7-18-10-13(9-16(18)19)11-24(17,20)21/h4-5,8,13H,3,6-7,9-11H2,1-2H3
InChIKeyRWQUUSDNSUXZNU-UHFFFAOYSA-N
MW359.42 g/mol
LogP1.78
Rot. Bonds8

About [1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675384) has the molecular formula C16H22FNO5S and a molecular weight of 359.42 g/mol. Its IUPAC name is [1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675384
Molecular FormulaC16H22FNO5S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Name[1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCOc1ccc(CCN2CC(CS(=O)(=O)F)CC2=O)cc1OC
InChIInChI=1S/C16H22FNO5S/c1-3-23-14-5-4-12(8-15(14)22-2)6-7-18-10-13(9-16(18)19)11-24(17,20)21/h4-5,8,13H,3,6-7,9-11H2,1-2H3
InChIKeyRWQUUSDNSUXZNU-UHFFFAOYSA-N
XLogP1.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]ethanesulfonamide
CID 110420810
4-(aminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 52988220
[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676468
[1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675378
N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 110420777
1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyethyl)urea
CID 110418747
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42989525
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
3-acetamido-N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 110421276
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid
CID 141018843

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675384) is [1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CCOc1ccc(CCN2CC(CS(=O)(=O)F)CC2=O)cc1OC.
What is the InChIKey of [1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is RWQUUSDNSUXZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5S/c1-3-23-14-5-4-12(8-15(14)22-2)6-7-18-10-13(9-16(18)19)11-24(17,20)21/h4-5,8,13H,3,6-7,9-11H2,1-2H3.
What are the key properties of [1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 359.42 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).