4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

C13H15FN2O3S — CID 82909111

IUPAC4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESO=C(CN1CCSCC1C(=O)O)Nc1ccccc1F
InChIInChI=1S/C13H15FN2O3S/c14-9-3-1-2-4-10(9)15-12(17)7-16-5-6-20-8-11(16)13(18)19/h1-4,11H,5-8H2,(H,15,17)(H,18,19)
InChIKeyHCVVWXULZJTSAO-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.27
Rot. Bonds4

About 4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82909111) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82909111
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESO=C(CN1CCSCC1C(=O)O)Nc1ccccc1F
InChIInChI=1S/C13H15FN2O3S/c14-9-3-1-2-4-10(9)15-12(17)7-16-5-6-20-8-11(16)13(18)19/h1-4,11H,5-8H2,(H,15,17)(H,18,19)
InChIKeyHCVVWXULZJTSAO-UHFFFAOYSA-N
XLogP1.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910659
4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897546
4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905658
1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64563162
4-[(2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82901283
4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905746
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905963
1-[2-(2-fluoroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439777
N-(2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583353
4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547
4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904395
N-(2-fluorophenyl)-3-thiomorpholin-4-ylpropanamide
CID 91843372

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82909111) is 4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is O=C(CN1CCSCC1C(=O)O)Nc1ccccc1F.
What is the InChIKey of 4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is HCVVWXULZJTSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-9-3-1-2-4-10(9)15-12(17)7-16-5-6-20-8-11(16)13(18)19/h1-4,11H,5-8H2,(H,15,17)(H,18,19).
What are the key properties of 4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82909111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).