[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate

C14H18Br2O4 — CID 122387076

IUPAC[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate
SMILESO=C(CBr)OC12CC3CC(C1)CC(OC(=O)CBr)(C3)C2
InChIInChI=1S/C14H18Br2O4/c15-6-11(17)19-13-2-9-1-10(4-13)5-14(3-9,8-13)20-12(18)7-16/h9-10H,1-8H2
InChIKeyBRKXZLHPAOVPFJ-UHFFFAOYSA-N
MW410.10 g/mol
LogP2.95
Rot. Bonds4

About [3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate

[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate (PubChem CID 122387076) has the molecular formula C14H18Br2O4 and a molecular weight of 410.10 g/mol. Its IUPAC name is [3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate.

Molecular Properties

Compound Name[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate
PubChem CID122387076
Molecular FormulaC14H18Br2O4
Molecular Weight410.10 g/mol
Exact Mass407.96
IUPAC Name[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate
SMILESO=C(CBr)OC12CC3CC(C1)CC(OC(=O)CBr)(C3)C2
InChIInChI=1S/C14H18Br2O4/c15-6-11(17)19-13-2-9-1-10(4-13)5-14(3-9,8-13)20-12(18)7-16/h9-10H,1-8H2
InChIKeyBRKXZLHPAOVPFJ-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.10
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
1-adamantyl but-3-ynoate
CID 21242153
[3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate
CID 89321272
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
CID 69220287
[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate
CID 87180153
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
CID 146575447
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
CID 146177999

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate?
The IUPAC name of [3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate (CID 122387076) is [3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate.
What is the SMILES notation for [3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate?
The canonical SMILES for [3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate is O=C(CBr)OC12CC3CC(C1)CC(OC(=O)CBr)(C3)C2.
What is the InChIKey of [3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate?
The InChIKey is BRKXZLHPAOVPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O4/c15-6-11(17)19-13-2-9-1-10(4-13)5-14(3-9,8-13)20-12(18)7-16/h9-10H,1-8H2.
What are the key properties of [3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate?
[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate has a molecular weight of 410.10 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate is sourced from PubChem (CID 122387076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).