3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid

C14H12N2O5 — CID 57052216

IUPAC3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCOC(=O)C(C1=CC(C(=O)O)ON1)c1cccc(C#N)c1
InChIInChI=1S/C14H12N2O5/c1-20-14(19)12(9-4-2-3-8(5-9)7-15)10-6-11(13(17)18)21-16-10/h2-6,11-12,16H,1H3,(H,17,18)
InChIKeyRSXVNXKVSLMCMH-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.69
Rot. Bonds4

About 3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid

3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 57052216) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID57052216
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCOC(=O)C(C1=CC(C(=O)O)ON1)c1cccc(C#N)c1
InChIInChI=1S/C14H12N2O5/c1-20-14(19)12(9-4-2-3-8(5-9)7-15)10-6-11(13(17)18)21-16-10/h2-6,11-12,16H,1H3,(H,17,18)
InChIKeyRSXVNXKVSLMCMH-UHFFFAOYSA-N
XLogP0.69
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
methyl (2R)-2-(3-cyanophenyl)-2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]acetate
CID 99107310
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate
CID 97234614
methyl 2-(3-cyanophenyl)-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]acetate
CID 71923395
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
(2S)-2-[amino-(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57364503
methyl 2-(3-cyanophenoxy)butanoate
CID 86007369
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749943
1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate
CID 142791612
methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate
CID 104711840

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 57052216) is 3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid is COC(=O)C(C1=CC(C(=O)O)ON1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is RSXVNXKVSLMCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-20-14(19)12(9-4-2-3-8(5-9)7-15)10-6-11(13(17)18)21-16-10/h2-6,11-12,16H,1H3,(H,17,18).
What are the key properties of 3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanophenyl)-2-methoxy-2-oxoethyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 57052216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).