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

C18H19FN2O5 — CID 75368175

IUPAC3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
SMILESC[C@@H](NC(=O)C1CCOCC1)c1c(-c2ccc(F)cc2)noc1C(=O)O
InChIInChI=1S/C18H19FN2O5/c1-10(20-17(22)12-6-8-25-9-7-12)14-15(21-26-16(14)18(23)24)11-2-4-13(19)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,20,22)(H,23,24)/t10-/m1/s1
InChIKeyBLEAYQINGSRONM-SNVBAGLBSA-N
MW362.36 g/mol
LogP2.78
Rot. Bonds5

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

3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 75368175) has the molecular formula C18H19FN2O5 and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
PubChem CID75368175
Molecular FormulaC18H19FN2O5
Molecular Weight362.36 g/mol
Exact Mass362.13
IUPAC Name3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
SMILESC[C@@H](NC(=O)C1CCOCC1)c1c(-c2ccc(F)cc2)noc1C(=O)O
InChIInChI=1S/C18H19FN2O5/c1-10(20-17(22)12-6-8-25-9-7-12)14-15(21-26-16(14)18(23)24)11-2-4-13(19)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,20,22)(H,23,24)/t10-/m1/s1
InChIKeyBLEAYQINGSRONM-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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Related Compounds

3-(4-fluorophenyl)-4-[(1R)-1-(pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368173
3-(4-fluorophenyl)-4-[1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 163002409
3-(4-fluorophenyl)-4-(1-hydroxyethyl)-N-(1-phenylethyl)-1,2-oxazole-5-carboxamide
CID 162800225
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 38151397
3-(4-methoxyphenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368130
3-(4-chlorophenyl)-5-[(1R)-1-(cyclohexanecarbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368247
5-[1-(cyclopentanecarbonylamino)ethyl]-3-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 162798343
3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 162798289
N-[1-(2,5-dimethylphenyl)ethyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927818
N-[1-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-yl]acetamide
CID 162823890
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenylethyl)piperidine-3-carboxamide
CID 43931523
3-(4-methoxyphenyl)-4-[1-(pyridine-2-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 162935431

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid (CID 75368175) is 3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid is C[C@@H](NC(=O)C1CCOCC1)c1c(-c2ccc(F)cc2)noc1C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is BLEAYQINGSRONM-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19FN2O5/c1-10(20-17(22)12-6-8-25-9-7-12)14-15(21-26-16(14)18(23)24)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)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid?
3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-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)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 75368175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).