[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate

C20H23FN2O4 — CID 3273647

IUPAC[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O4/c21-16-3-1-15(2-4-16)18(25)23-22-17(24)11-27-19(26)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,22,24)(H,23,25)
InChIKeyJJXAMGXVCBWFJE-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.35
Rot. Bonds4

About [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate

[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 3273647) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID3273647
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O4/c21-16-3-1-15(2-4-16)18(25)23-22-17(24)11-27-19(26)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,22,24)(H,23,25)
InChIKeyJJXAMGXVCBWFJE-UHFFFAOYSA-N
XLogP2.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate (CID 3273647) is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is JJXAMGXVCBWFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c21-16-3-1-15(2-4-16)18(25)23-22-17(24)11-27-19(26)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,22,24)(H,23,25).
What are the key properties of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate?
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3273647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).