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

C14H15ClN2O4 — CID 107427155

IUPAC5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(c1ccccc1Cl)N(C)C(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C14H15ClN2O4/c1-8(9-5-3-4-6-10(9)15)17(2)13(18)12-7-11(14(19)20)16-21-12/h3-6,8,12H,7H2,1-2H3,(H,19,20)
InChIKeyQQBWETHCHOXGPM-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.09
Rot. Bonds4

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

5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427155) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427155
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(c1ccccc1Cl)N(C)C(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C14H15ClN2O4/c1-8(9-5-3-4-6-10(9)15)17(2)13(18)12-7-11(14(19)20)16-21-12/h3-6,8,12H,7H2,1-2H3,(H,19,20)
InChIKeyQQBWETHCHOXGPM-UHFFFAOYSA-N
XLogP2.09
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[methyl(pyridin-3-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427235
5-[(4-fluorophenyl)-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427065
5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426756
(2S)-N-[1-(2-chlorophenyl)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 61164109
2-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62984778
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37494142
5-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426978
(2S,4S)-N-[1-(2-chlorophenyl)ethyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120621637
1-[1-(2-chlorophenyl)ethyl]-1,3-dimethylurea
CID 47306890
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide
CID 107029047
2-amino-N-[1-(2-chlorophenyl)ethyl]-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79805138
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107029044

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427155) is 5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(c1ccccc1Cl)N(C)C(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is QQBWETHCHOXGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-8(9-5-3-4-6-10(9)15)17(2)13(18)12-7-11(14(19)20)16-21-12/h3-6,8,12H,7H2,1-2H3,(H,19,20).
What are the key properties of 5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 310.74 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).