[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate

C18H16N2O3 — CID 2604649

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H16N2O3/c1-12-7-3-5-9-15(12)18(22)23-13(2)17(21)20-16-10-6-4-8-14(16)11-19/h3-10,13H,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyQVYDBKWJTIHSBL-ZDUSSCGKSA-N
MW308.34 g/mol
LogP3.05
Rot. Bonds4

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate (PubChem CID 2604649) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
PubChem CID2604649
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H16N2O3/c1-12-7-3-5-9-15(12)18(22)23-13(2)17(21)20-16-10-6-4-8-14(16)11-19/h3-10,13H,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyQVYDBKWJTIHSBL-ZDUSSCGKSA-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

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 42936096
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8803561
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661958
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739901
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 8701979

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate (CID 2604649) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate?
The InChIKey is QVYDBKWJTIHSBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-7-3-5-9-15(12)18(22)23-13(2)17(21)20-16-10-6-4-8-14(16)11-19/h3-10,13H,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate 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 [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate is sourced from PubChem (CID 2604649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).