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

C17H19ClN2O4 — CID 75368153

IUPAC3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid
SMILESCC(C)CC(=O)N[C@H](C)c1c(-c2ccc(Cl)cc2)noc1C(=O)O
InChIInChI=1S/C17H19ClN2O4/c1-9(2)8-13(21)19-10(3)14-15(20-24-16(14)17(22)23)11-4-6-12(18)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,19,21)(H,22,23)/t10-/m1/s1
InChIKeyUWWCFJSMEGPLKF-SNVBAGLBSA-N
MW350.80 g/mol
LogP3.92
Rot. Bonds6

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

3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 75368153) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid
PubChem CID75368153
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid
SMILESCC(C)CC(=O)N[C@H](C)c1c(-c2ccc(Cl)cc2)noc1C(=O)O
InChIInChI=1S/C17H19ClN2O4/c1-9(2)8-13(21)19-10(3)14-15(20-24-16(14)17(22)23)11-4-6-12(18)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,19,21)(H,22,23)/t10-/m1/s1
InChIKeyUWWCFJSMEGPLKF-SNVBAGLBSA-N
XLogP3.92
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid (CID 75368153) is 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid is CC(C)CC(=O)N[C@H](C)c1c(-c2ccc(Cl)cc2)noc1C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is UWWCFJSMEGPLKF-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-9(2)8-13(21)19-10(3)14-15(20-24-16(14)17(22)23)11-4-6-12(18)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,19,21)(H,22,23)/t10-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid?
3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 350.80 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 75368153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).