[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate

C16H23BrO5 — CID 87180153

IUPAC[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate
SMILESO=C(CBr)OCC(=O)OCC12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C16H23BrO5/c17-6-13(19)21-7-14(20)22-10-16-4-11-1-12(5-16)3-15(2-11,8-16)9-18/h11-12,18H,1-10H2
InChIKeyAJZLQCRBRZYJLN-UHFFFAOYSA-N
MW375.26 g/mol
LogP2.05
Rot. Bonds6

About [3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate

[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate (PubChem CID 87180153) has the molecular formula C16H23BrO5 and a molecular weight of 375.26 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate
PubChem CID87180153
Molecular FormulaC16H23BrO5
Molecular Weight375.26 g/mol
Exact Mass374.07
IUPAC Name[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate
SMILESO=C(CBr)OCC(=O)OCC12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C16H23BrO5/c17-6-13(19)21-7-14(20)22-10-16-4-11-1-12(5-16)3-15(2-11,8-16)9-18/h11-12,18H,1-10H2
InChIKeyAJZLQCRBRZYJLN-UHFFFAOYSA-N
XLogP2.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate
CID 58225798
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
CID 59814326
1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate
CID 58106016
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
CID 59814228
2-[(5S,7R)-3-(hydroxymethyl)-1-adamantyl]ethanol
CID 853564
[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate
CID 122387076
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
1-adamantylmethyl 2-cyclohexyloxyacetate
CID 159978550
[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 87739568

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate?
The IUPAC name of [3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate (CID 87180153) is [3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate.
What is the SMILES notation for [3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate?
The canonical SMILES for [3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate is O=C(CBr)OCC(=O)OCC12CC3CC(CC(CO)(C3)C1)C2.
What is the InChIKey of [3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate?
The InChIKey is AJZLQCRBRZYJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO5/c17-6-13(19)21-7-14(20)22-10-16-4-11-1-12(5-16)3-15(2-11,8-16)9-18/h11-12,18H,1-10H2.
What are the key properties of [3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate?
[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate has a molecular weight of 375.26 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate is sourced from PubChem (CID 87180153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).