[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate

C17H13BrN2O3 — CID 7783500

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H13BrN2O3/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-/m1/s1
InChIKeyHQXZDEJTOJVAGO-LLVKDONJSA-N
MW373.21 g/mol
LogP3.50
Rot. Bonds4

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate (PubChem CID 7783500) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
PubChem CID7783500
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H13BrN2O3/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-/m1/s1
InChIKeyHQXZDEJTOJVAGO-LLVKDONJSA-N
XLogP3.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(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-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(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
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717129

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate (CID 7783500) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate is C[C@@H](OC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The InChIKey is HQXZDEJTOJVAGO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H13BrN2O3/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-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate has a molecular weight of 373.21 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 7783500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).