3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid

C13H14FNO4 — CID 114075912

IUPAC3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
SMILESCc1ccc(F)cc1C1C(C(=O)O)OCC(=O)N1C
InChIInChI=1S/C13H14FNO4/c1-7-3-4-8(14)5-9(7)11-12(13(17)18)19-6-10(16)15(11)2/h3-5,11-12H,6H2,1-2H3,(H,17,18)
InChIKeyPKGIXELSHSAMLV-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.12
Rot. Bonds2

About 3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid

3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid (PubChem CID 114075912) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
PubChem CID114075912
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
SMILESCc1ccc(F)cc1C1C(C(=O)O)OCC(=O)N1C
InChIInChI=1S/C13H14FNO4/c1-7-3-4-8(14)5-9(7)11-12(13(17)18)19-6-10(16)15(11)2/h3-5,11-12H,6H2,1-2H3,(H,17,18)
InChIKeyPKGIXELSHSAMLV-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
CID 114018048
(2S,3R)-3-(4-fluorophenyl)-N,N,4-trimethyl-5-oxomorpholine-2-carboxamide
CID 97457525
(2S,3R)-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 97457517
(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134710331
(2R,3S)-N-(3-fluorophenyl)-4-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
CID 95738065
4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid
CID 66117906
3-(2-ethylpyrazol-3-yl)-4-methyl-5-oxomorpholine-2-carboxylic acid
CID 114557644
(5S,6S)-5-(4-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 97457645
N-(2,5-dimethylpyrazol-3-yl)-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 71689485
(2R,3R)-N-(4-fluorophenyl)-4-methyl-3-(4-methylphenyl)-5-oxomorpholine-2-carboxamide
CID 97457319
(5R,6S)-5-(3-fluorophenyl)-4-methyl-6-(pyrrolidine-1-carbonyl)morpholin-3-one
CID 95740004
(5S,6R)-6-(azepane-1-carbonyl)-5-(4-fluorophenyl)-4-methylmorpholin-3-one
CID 97457639

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid?
The IUPAC name of 3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid (CID 114075912) is 3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid.
What is the SMILES notation for 3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid?
The canonical SMILES for 3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid is Cc1ccc(F)cc1C1C(C(=O)O)OCC(=O)N1C.
What is the InChIKey of 3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid?
The InChIKey is PKGIXELSHSAMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-7-3-4-8(14)5-9(7)11-12(13(17)18)19-6-10(16)15(11)2/h3-5,11-12H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid?
3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid has a molecular weight of 267.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid is sourced from PubChem (CID 114075912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).