4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid

C14H16FNO4S — CID 78979742

IUPAC4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
SMILESCC(Oc1ccccc1F)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C14H16FNO4S/c1-9(20-12-5-3-2-4-10(12)15)13(17)16-6-7-21-8-11(16)14(18)19/h2-5,9,11H,6-8H2,1H3,(H,18,19)
InChIKeyXBZHEDYCOJEWCE-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.62
Rot. Bonds4

About 4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid

4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid (PubChem CID 78979742) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
PubChem CID78979742
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
SMILESCC(Oc1ccccc1F)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C14H16FNO4S/c1-9(20-12-5-3-2-4-10(12)15)13(17)16-6-7-21-8-11(16)14(18)19/h2-5,9,11H,6-8H2,1H3,(H,18,19)
InChIKeyXBZHEDYCOJEWCE-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356873
(2S,4S)-1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712835
(2R,4R)-1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000234
4-[2-(4-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
CID 78979943
methyl 1-[2-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylate
CID 43423891
4-[(2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82901283
1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-fluorophenoxy)propan-1-one
CID 122330180
2-(2-fluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 60627807
4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid
CID 82905155
4-(2-amino-3-phenylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82904921
2-(2-fluorophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468076
3-[3-(2-fluorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172227

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid (CID 78979742) is 4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid is CC(Oc1ccccc1F)C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is XBZHEDYCOJEWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-9(20-12-5-3-2-4-10(12)15)13(17)16-6-7-21-8-11(16)14(18)19/h2-5,9,11H,6-8H2,1H3,(H,18,19).
What are the key properties of 4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).