[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate

C18H15N3O4 — CID 8950416

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESC[C@H](OC(=O)c1cccc(C#N)c1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C18H15N3O4/c1-12(25-18(24)15-9-5-6-13(10-15)11-19)16(22)20-21-17(23)14-7-3-2-4-8-14/h2-10,12H,1H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyREGAYQLBGJBMIT-LBPRGKRZSA-N
MW337.34 g/mol
LogP1.56
Rot. Bonds4

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate (PubChem CID 8950416) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
PubChem CID8950416
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESC[C@H](OC(=O)c1cccc(C#N)c1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C18H15N3O4/c1-12(25-18(24)15-9-5-6-13(10-15)11-19)16(22)20-21-17(23)14-7-3-2-4-8-14/h2-10,12H,1H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyREGAYQLBGJBMIT-LBPRGKRZSA-N
XLogP1.56
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8868567
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 9061188
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 8872704
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
3-cyano-N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 8960544
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 8864345
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate
CID 167807163
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 9064395
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 18076172
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 8871469

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate (CID 8950416) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate is C[C@H](OC(=O)c1cccc(C#N)c1)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate?
The InChIKey is REGAYQLBGJBMIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-12(25-18(24)15-9-5-6-13(10-15)11-19)16(22)20-21-17(23)14-7-3-2-4-8-14/h2-10,12H,1H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate has a molecular weight of 337.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate is sourced from PubChem (CID 8950416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).