[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C20H23FN2O5 — CID 3957347

IUPAC[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5/c21-15-3-1-14(2-4-15)17(25)23-22-16(24)10-28-18(26)19-6-12-5-13(7-19)9-20(27,8-12)11-19/h1-4,12-13,27H,5-11H2,(H,22,24)(H,23,25)
InChIKeyDCEYFUPMCFCJAE-UHFFFAOYSA-N
MW390.41 g/mol
LogP1.46
Rot. Bonds4

About [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3957347) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3957347
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5/c21-15-3-1-14(2-4-15)17(25)23-22-16(24)10-28-18(26)19-6-12-5-13(7-19)9-20(27,8-12)11-19/h1-4,12-13,27H,5-11H2,(H,22,24)(H,23,25)
InChIKeyDCEYFUPMCFCJAE-UHFFFAOYSA-N
XLogP1.46
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 3957347) is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is DCEYFUPMCFCJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5/c21-15-3-1-14(2-4-15)17(25)23-22-16(24)10-28-18(26)19-6-12-5-13(7-19)9-20(27,8-12)11-19/h1-4,12-13,27H,5-11H2,(H,22,24)(H,23,25).
What are the key properties of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 390.41 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3957347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).