5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C13H13ClN2O4 — CID 107426929

IUPAC5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(NC(=O)C1CC(C(=O)O)=NO1)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O4/c1-7(8-3-2-4-9(14)5-8)15-12(17)11-6-10(13(18)19)16-20-11/h2-5,7,11H,6H2,1H3,(H,15,17)(H,18,19)
InChIKeyMGERMJNJGZOKBA-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.75
Rot. Bonds4

About 5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426929) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426929
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(NC(=O)C1CC(C(=O)O)=NO1)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O4/c1-7(8-3-2-4-9(14)5-8)15-12(17)11-6-10(13(18)19)16-20-11/h2-5,7,11H,6H2,1H3,(H,15,17)(H,18,19)
InChIKeyMGERMJNJGZOKBA-UHFFFAOYSA-N
XLogP1.75
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426950
5-[(3-chlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426682
N-[1-(3-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42892740
N-[(1R)-1-(3-chlorophenyl)ethyl]morpholine-2-carboxamide
CID 81372205
N-[1-(3-chlorophenyl)ethyl]oxane-4-carboxamide
CID 51073080
5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 106283544
N-[1-(3-chlorophenyl)ethyl]morpholine-2-carboxamide;hydrochloride
CID 119685359
3-[1-(3-chlorophenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549956
5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427588
4-amino-N-[1-(3-chlorophenyl)ethyl]cyclohexane-1-carboxamide
CID 54913905
4-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]cyclohexane-1-carboxamide
CID 81371570
5-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427037

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426929) is 5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(NC(=O)C1CC(C(=O)O)=NO1)c1cccc(Cl)c1.
What is the InChIKey of 5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is MGERMJNJGZOKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-7(8-3-2-4-9(14)5-8)15-12(17)11-6-10(13(18)19)16-20-11/h2-5,7,11H,6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 296.71 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).