methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate

C18H15ClN2O3 — CID 51256847

IUPACmethyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(C#N)c1)c1ccccc1Cl
InChIInChI=1S/C18H15ClN2O3/c1-24-17(22)10-16(14-7-2-3-8-15(14)19)21-18(23)13-6-4-5-12(9-13)11-20/h2-9,16H,10H2,1H3,(H,21,23)
InChIKeyWFKNFIYWXAZQKO-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.25
Rot. Bonds5

About methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate

methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate (PubChem CID 51256847) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
PubChem CID51256847
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(C#N)c1)c1ccccc1Cl
InChIInChI=1S/C18H15ClN2O3/c1-24-17(22)10-16(14-7-2-3-8-15(14)19)21-18(23)13-6-4-5-12(9-13)11-20/h2-9,16H,10H2,1H3,(H,21,23)
InChIKeyWFKNFIYWXAZQKO-UHFFFAOYSA-N
XLogP3.25
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55821714
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713
3-(2-chlorophenyl)-3-[[5-(3-cyanophenyl)-6-methoxypyridine-3-carbonyl]amino]propanoic acid
CID 122472331
methyl 3-(2-chlorophenyl)-3-[2-(4-cyanophenoxy)propanoylamino]propanoate
CID 51256873
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
CID 17440071
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 55440642
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256893
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate
CID 55439945

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate (CID 51256847) is methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate is COC(=O)CC(NC(=O)c1cccc(C#N)c1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate?
The InChIKey is WFKNFIYWXAZQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-24-17(22)10-16(14-7-2-3-8-15(14)19)21-18(23)13-6-4-5-12(9-13)11-20/h2-9,16H,10H2,1H3,(H,21,23).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate?
methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate has a molecular weight of 342.78 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate is sourced from PubChem (CID 51256847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).