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

C17H13BrN2O3 — CID 7775371

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESC[C@@H](OC(=O)c1ccccc1Br)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H13BrN2O3/c1-11(23-17(22)14-4-2-3-5-15(14)18)16(21)20-13-8-6-12(10-19)7-9-13/h2-9,11H,1H3,(H,20,21)/t11-/m1/s1
InChIKeyPHUMXMJWBLQOQP-LLVKDONJSA-N
MW373.21 g/mol
LogP3.50
Rot. Bonds4

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

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate (PubChem CID 7775371) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
PubChem CID7775371
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
SMILESC[C@@H](OC(=O)c1ccccc1Br)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H13BrN2O3/c1-11(23-17(22)14-4-2-3-5-15(14)18)16(21)20-13-8-6-12(10-19)7-9-13/h2-9,11H,1H3,(H,20,21)/t11-/m1/s1
InChIKeyPHUMXMJWBLQOQP-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

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
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CID 4613859
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718083
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
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[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916372
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468206
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
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[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535194
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42888803
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
N-(4-cyanophenyl)-2-propan-2-yloxypropanamide
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate (CID 7775371) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate is C[C@@H](OC(=O)c1ccccc1Br)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
The InChIKey is PHUMXMJWBLQOQP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-11(23-17(22)14-4-2-3-5-15(14)18)16(21)20-13-8-6-12(10-19)7-9-13/h2-9,11H,1H3,(H,20,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-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-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 7775371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).