3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid

C18H19FN2O5 — CID 75368287

IUPAC3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESC[C@@H](NC(=O)C1CCOCC1)c1onc(-c2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C18H19FN2O5/c1-10(20-17(22)12-6-8-25-9-7-12)16-14(18(23)24)15(21-26-16)11-2-4-13(19)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,20,22)(H,23,24)/t10-/m1/s1
InChIKeyKOYUEGDFFPQXLJ-SNVBAGLBSA-N
MW362.36 g/mol
LogP2.78
Rot. Bonds5

About 3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid

3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 75368287) has the molecular formula C18H19FN2O5 and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID75368287
Molecular FormulaC18H19FN2O5
Molecular Weight362.36 g/mol
Exact Mass362.13
IUPAC Name3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESC[C@@H](NC(=O)C1CCOCC1)c1onc(-c2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C18H19FN2O5/c1-10(20-17(22)12-6-8-25-9-7-12)16-14(18(23)24)15(21-26-16)11-2-4-13(19)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,20,22)(H,23,24)/t10-/m1/s1
InChIKeyKOYUEGDFFPQXLJ-SNVBAGLBSA-N
XLogP2.78
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid (CID 75368287) is 3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid is C[C@@H](NC(=O)C1CCOCC1)c1onc(-c2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is KOYUEGDFFPQXLJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19FN2O5/c1-10(20-17(22)12-6-8-25-9-7-12)16-14(18(23)24)15(21-26-16)11-2-4-13(19)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,20,22)(H,23,24)/t10-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 362.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 75368287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).