[2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate

C20H24N2O4 — CID 5217940

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccccc1
InChIInChI=1S/C20H24N2O4/c23-17(21-22-18(24)16-4-2-1-3-5-16)12-26-19(25)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,13-15H,6-12H2,(H,21,23)(H,22,24)
InChIKeyQQJMYEOCUFHALL-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.21
Rot. Bonds4

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 5217940) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID5217940
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccccc1
InChIInChI=1S/C20H24N2O4/c23-17(21-22-18(24)16-4-2-1-3-5-16)12-26-19(25)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,13-15H,6-12H2,(H,21,23)(H,22,24)
InChIKeyQQJMYEOCUFHALL-UHFFFAOYSA-N
XLogP2.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.21
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

N'-(adamantane-1-carbonyl)benzohydrazide
CID 3325781
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 3-phenylpropanoate
CID 2416248
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8492845
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4856014
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16272896
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8587286
[2-[2-(4-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 4240419
1-adamantylmethyl N-[(4-fluorobenzoyl)amino]carbamate
CID 6735060
[2-[2-(2-Fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,2-diphenylacetate
CID 8151876
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2086179
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2107186
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544542

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate (CID 5217940) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is QQJMYEOCUFHALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c23-17(21-22-18(24)16-4-2-1-3-5-16)12-26-19(25)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,13-15H,6-12H2,(H,21,23)(H,22,24).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 5217940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).