(3-bromo-1-adamantyl) 2-methylprop-2-enoate

C14H19BrO2 — CID 70404847

IUPAC(3-bromo-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C14H19BrO2/c1-9(2)12(16)17-14-6-10-3-11(7-14)5-13(15,4-10)8-14/h10-11H,1,3-8H2,2H3
InChIKeyALUZRFBTSOCMCY-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.59
Rot. Bonds2

About (3-bromo-1-adamantyl) 2-methylprop-2-enoate

(3-bromo-1-adamantyl) 2-methylprop-2-enoate (PubChem CID 70404847) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is (3-bromo-1-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-bromo-1-adamantyl) 2-methylprop-2-enoate
PubChem CID70404847
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name(3-bromo-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C14H19BrO2/c1-9(2)12(16)17-14-6-10-3-11(7-14)5-13(15,4-10)8-14/h10-11H,1,3-8H2,2H3
InChIKeyALUZRFBTSOCMCY-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[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-bromo-1-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (3-bromo-1-adamantyl) 2-methylprop-2-enoate (CID 70404847) is (3-bromo-1-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-bromo-1-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-bromo-1-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of (3-bromo-1-adamantyl) 2-methylprop-2-enoate?
The InChIKey is ALUZRFBTSOCMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-9(2)12(16)17-14-6-10-3-11(7-14)5-13(15,4-10)8-14/h10-11H,1,3-8H2,2H3.
What are the key properties of (3-bromo-1-adamantyl) 2-methylprop-2-enoate?
(3-bromo-1-adamantyl) 2-methylprop-2-enoate has a molecular weight of 299.21 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 70404847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).