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

C17H20Cl2N2O4 — CID 127021197

IUPAC3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride
SMILESCC(C)CC(=O)N[C@H](C)c1c(-c2ccc(Cl)cc2)noc1C(=O)O.Cl
InChIInChI=1S/C17H19ClN2O4.ClH/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);1H/t10-;/m1./s1
InChIKeyHCASXTWNHXVUTJ-HNCPQSOCSA-N
MW387.26 g/mol
LogP4.34
Rot. Bonds6

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

3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride (PubChem CID 127021197) has the molecular formula C17H20Cl2N2O4 and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride
PubChem CID127021197
Molecular FormulaC17H20Cl2N2O4
Molecular Weight387.26 g/mol
Exact Mass386.08
IUPAC Name3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride
SMILESCC(C)CC(=O)N[C@H](C)c1c(-c2ccc(Cl)cc2)noc1C(=O)O.Cl
InChIInChI=1S/C17H19ClN2O4.ClH/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);1H/t10-;/m1./s1
InChIKeyHCASXTWNHXVUTJ-HNCPQSOCSA-N
XLogP4.34
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368145
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
3-(4-methoxyphenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368130
3-(4-fluorophenyl)-4-[1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 163002409
3-(4-methoxyphenyl)-4-[1-(pyridine-2-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 162935431
3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368175
3-(4-fluorophenyl)-4-[(1R)-1-(pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368173
(4-chlorophenyl)methanol;4-[1-(3-methylbutanoylamino)ethyl]benzoic acid
CID 156722088
3-(4-chlorophenyl)-5-[(1R)-1-(cyclohexanecarbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368247
1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]piperazin-1-yl]ethanone
CID 100631588
3-(4-chlorophenyl)-5-[1-(pyrazine-2-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 162849234

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride (CID 127021197) is 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride is CC(C)CC(=O)N[C@H](C)c1c(-c2ccc(Cl)cc2)noc1C(=O)O.Cl.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride?
The InChIKey is HCASXTWNHXVUTJ-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H19ClN2O4.ClH/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);1H/t10-;/m1./s1.
What are the key properties of 3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride?
3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride has a molecular weight of 387.26 g/mol, XLogP of 4.34, 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;hydrochloride is sourced from PubChem (CID 127021197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).