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

C17H13ClN2O3 — CID 7797230

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H13ClN2O3/c1-11(23-17(22)13-5-7-14(18)8-6-13)16(21)20-15-4-2-3-12(9-15)10-19/h2-9,11H,1H3,(H,20,21)/t11-/m0/s1
InChIKeyJPYIYNJEPQTRCX-NSHDSACASA-N
MW328.76 g/mol
LogP3.40
Rot. Bonds4

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

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate (PubChem CID 7797230) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
PubChem CID7797230
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H13ClN2O3/c1-11(23-17(22)13-5-7-14(18)8-6-13)16(21)20-15-4-2-3-12(9-15)10-19/h2-9,11H,1H3,(H,20,21)/t11-/m0/s1
InChIKeyJPYIYNJEPQTRCX-NSHDSACASA-N
XLogP3.40
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(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
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274978
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523275
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate (CID 7797230) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The InChIKey is JPYIYNJEPQTRCX-NSHDSACASA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-11(23-17(22)13-5-7-14(18)8-6-13)16(21)20-15-4-2-3-12(9-15)10-19/h2-9,11H,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate has a molecular weight of 328.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 7797230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).