[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate

C16H19F3O4 — CID 58079089

IUPAC[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C16H19F3O4/c1-9(2)12(20)22-14-4-10-3-11(5-14)7-15(6-10,8-14)23-13(21)16(17,18)19/h10-11H,1,3-8H2,2H3
InChIKeyIFQIRMUQMHBSMY-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.30
Rot. Bonds3

About [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate

[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 58079089) has the molecular formula C16H19F3O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
PubChem CID58079089
Molecular FormulaC16H19F3O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C16H19F3O4/c1-9(2)12(20)22-14-4-10-3-11(5-14)7-15(6-10,8-14)23-13(21)16(17,18)19/h10-11H,1,3-8H2,2H3
InChIKeyIFQIRMUQMHBSMY-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032
[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634782

Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate (CID 58079089) is [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)F)(C3)C2.
What is the InChIKey of [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is IFQIRMUQMHBSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4/c1-9(2)12(20)22-14-4-10-3-11(5-14)7-15(6-10,8-14)23-13(21)16(17,18)19/h10-11H,1,3-8H2,2H3.
What are the key properties of [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate?
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 332.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58079089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).