3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid

C20H17ClN2O5 — CID 75368145

IUPAC3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
SMILESC[C@@H](NC(=O)COc1ccccc1)c1c(-c2ccc(Cl)cc2)noc1C(=O)O
InChIInChI=1S/C20H17ClN2O5/c1-12(22-16(24)11-27-15-5-3-2-4-6-15)17-18(23-28-19(17)20(25)26)13-7-9-14(21)10-8-13/h2-10,12H,11H2,1H3,(H,22,24)(H,25,26)/t12-/m1/s1
InChIKeyHOQHBLUQKHNGHN-GFCCVEGCSA-N
MW400.82 g/mol
LogP3.95
Rot. Bonds7

About 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid

3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 75368145) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
PubChem CID75368145
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
SMILESC[C@@H](NC(=O)COc1ccccc1)c1c(-c2ccc(Cl)cc2)noc1C(=O)O
InChIInChI=1S/C20H17ClN2O5/c1-12(22-16(24)11-27-15-5-3-2-4-6-15)17-18(23-28-19(17)20(25)26)13-7-9-14(21)10-8-13/h2-10,12H,11H2,1H3,(H,22,24)(H,25,26)/t12-/m1/s1
InChIKeyHOQHBLUQKHNGHN-GFCCVEGCSA-N
XLogP3.95
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-4-[1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 163002409
3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride
CID 127021197
3-(4-methoxyphenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368130
3-(4-methoxyphenyl)-4-[1-(pyridine-2-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 162935431
2-(4-chlorophenoxy)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 91634959
3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 162798289
3-(4-chlorophenyl)-4-[(1R)-1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368152
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 95740885
2-(4-chlorophenoxy)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 83279735
2-(4-benzoylphenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7948812
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 92870339
2-(4-chlorophenoxy)-N-[2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 118984908

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid (CID 75368145) is 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid is C[C@@H](NC(=O)COc1ccccc1)c1c(-c2ccc(Cl)cc2)noc1C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is HOQHBLUQKHNGHN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-12(22-16(24)11-27-15-5-3-2-4-6-15)17-18(23-28-19(17)20(25)26)13-7-9-14(21)10-8-13/h2-10,12H,11H2,1H3,(H,22,24)(H,25,26)/t12-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 400.82 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 75368145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).