[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate

C18H16N2O3 — CID 2626397

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H16N2O3/c1-12-6-8-16(9-7-12)20-17(21)13(2)23-18(22)15-5-3-4-14(10-15)11-19/h3-10,13H,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyPUFDMLLRBYNMSP-CYBMUJFWSA-N
MW308.34 g/mol
LogP3.05
Rot. Bonds4

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate (PubChem CID 2626397) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
PubChem CID2626397
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H16N2O3/c1-12-6-8-16(9-7-12)20-17(21)13(2)23-18(22)15-5-3-4-14(10-15)11-19/h3-10,13H,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyPUFDMLLRBYNMSP-CYBMUJFWSA-N
XLogP3.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 18076172
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 7985251
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate
CID 167807163
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700822
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391469
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717129
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate (CID 2626397) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate?
The InChIKey is PUFDMLLRBYNMSP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-6-8-16(9-7-12)20-17(21)13(2)23-18(22)15-5-3-4-14(10-15)11-19/h3-10,13H,1-2H3,(H,20,21)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate has a molecular weight of 308.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate is sourced from PubChem (CID 2626397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).