2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid

C18H21FN2O4S — CID 120520571

IUPAC2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(N2CC(C(=O)N3CCSCC3CC(=O)O)CC2=O)ccc1F
InChIInChI=1S/C18H21FN2O4S/c1-11-6-13(2-3-15(11)19)21-9-12(7-16(21)22)18(25)20-4-5-26-10-14(20)8-17(23)24/h2-3,6,12,14H,4-5,7-10H2,1H3,(H,23,24)
InChIKeyVKEVGMRIKOQXAN-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.91
Rot. Bonds4

About 2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520571) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520571
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(N2CC(C(=O)N3CCSCC3CC(=O)O)CC2=O)ccc1F
InChIInChI=1S/C18H21FN2O4S/c1-11-6-13(2-3-15(11)19)21-9-12(7-16(21)22)18(25)20-4-5-26-10-14(20)8-17(23)24/h2-3,6,12,14H,4-5,7-10H2,1H3,(H,23,24)
InChIKeyVKEVGMRIKOQXAN-UHFFFAOYSA-N
XLogP1.91
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445066
1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568519
1-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512252
1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402129
2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210388
1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568181
1-(3,4-difluorophenyl)-4-(2-ethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113192409
1-(4-fluoro-3-methylphenyl)-4-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110020269
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568515
1-(4-fluoro-3-methylphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 110022001
2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120513243

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid (CID 120520571) is 2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid is Cc1cc(N2CC(C(=O)N3CCSCC3CC(=O)O)CC2=O)ccc1F.
What is the InChIKey of 2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is VKEVGMRIKOQXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-11-6-13(2-3-15(11)19)21-9-12(7-16(21)22)18(25)20-4-5-26-10-14(20)8-17(23)24/h2-3,6,12,14H,4-5,7-10H2,1H3,(H,23,24).
What are the key properties of 2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 380.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).