[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate

C15H19FO4 — CID 88577519

IUPAC[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(C1)CC(OC(=O)CF)(C3)C2
InChIInChI=1S/C15H19FO4/c1-2-12(17)19-14-4-10-3-11(5-14)7-15(6-10,9-14)20-13(18)8-16/h2,10-11H,1,3-9H2
InChIKeyKOHNKEDCVLLTJN-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.32
Rot. Bonds4

About [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate

[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate (PubChem CID 88577519) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
PubChem CID88577519
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(C1)CC(OC(=O)CF)(C3)C2
InChIInChI=1S/C15H19FO4/c1-2-12(17)19-14-4-10-3-11(5-14)7-15(6-10,9-14)20-13(18)8-16/h2,10-11H,1,3-9H2
InChIKeyKOHNKEDCVLLTJN-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
CID 69220287
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306
[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
CID 59202575
[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate
CID 122387076
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 88927997
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 175435402
[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
CID 70171220
(5-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) prop-2-enoate
CID 154537210
(2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate
CID 68918425
[3,5-bis[2-(oxiran-2-yl)ethoxy]-1-adamantyl] prop-2-enoate
CID 141216737
1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 126482536
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate?
The IUPAC name of [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate (CID 88577519) is [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate.
What is the SMILES notation for [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate?
The canonical SMILES for [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate is C=CC(=O)OC12CC3CC(C1)CC(OC(=O)CF)(C3)C2.
What is the InChIKey of [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate?
The InChIKey is KOHNKEDCVLLTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-2-12(17)19-14-4-10-3-11(5-14)7-15(6-10,9-14)20-13(18)8-16/h2,10-11H,1,3-9H2.
What are the key properties of [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate?
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate has a molecular weight of 282.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate is sourced from PubChem (CID 88577519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).