[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate

C17H12Cl2N2O3 — CID 7864771

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H12Cl2N2O3/c1-10(16(22)21-15-5-3-2-4-12(15)9-20)24-17(23)11-6-7-13(18)14(19)8-11/h2-8,10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyAMKMWTFBLOURPP-JTQLQIEISA-N
MW363.20 g/mol
LogP4.05
Rot. Bonds4

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate (PubChem CID 7864771) has the molecular formula C17H12Cl2N2O3 and a molecular weight of 363.20 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
PubChem CID7864771
Molecular FormulaC17H12Cl2N2O3
Molecular Weight363.20 g/mol
Exact Mass362.02
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H12Cl2N2O3/c1-10(16(22)21-15-5-3-2-4-12(15)9-20)24-17(23)11-6-7-13(18)14(19)8-11/h2-8,10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyAMKMWTFBLOURPP-JTQLQIEISA-N
XLogP4.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate with MolForge

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9407589
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502868
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 42936096
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42973168
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612539
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate (CID 7864771) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The InChIKey is AMKMWTFBLOURPP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H12Cl2N2O3/c1-10(16(22)21-15-5-3-2-4-12(15)9-20)24-17(23)11-6-7-13(18)14(19)8-11/h2-8,10H,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate has a molecular weight of 363.20 g/mol, XLogP of 4.05, 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] 3,4-dichlorobenzoate is sourced from PubChem (CID 7864771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).