[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate

C19H20N2O4 — CID 8872704

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O4/c1-12-9-13(2)11-16(10-12)19(24)25-14(3)17(22)20-21-18(23)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,20,22)(H,21,23)/t14-/m0/s1
InChIKeyBVSNCAVWXHYBHX-AWEZNQCLSA-N
MW340.38 g/mol
LogP2.31
Rot. Bonds4

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate (PubChem CID 8872704) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
PubChem CID8872704
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O4/c1-12-9-13(2)11-16(10-12)19(24)25-14(3)17(22)20-21-18(23)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,20,22)(H,21,23)/t14-/m0/s1
InChIKeyBVSNCAVWXHYBHX-AWEZNQCLSA-N
XLogP2.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8940482
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 8864345
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 9064395
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 8871469
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8950416
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
CID 8956768
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 8863407
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 9059206
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8877793
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 9061188
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate (CID 8872704) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The InChIKey is BVSNCAVWXHYBHX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12-9-13(2)11-16(10-12)19(24)25-14(3)17(22)20-21-18(23)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,20,22)(H,21,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate has a molecular weight of 340.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate is sourced from PubChem (CID 8872704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).