1-adamantylmethyl 2-bromo-2-methylpropanoate

C15H23BrO2 — CID 102412153

IUPAC1-adamantylmethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23BrO2/c1-14(2,16)13(17)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,3-9H2,1-2H3
InChIKeyBKVOZGIOUIQHQE-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.92
Rot. Bonds3

About 1-adamantylmethyl 2-bromo-2-methylpropanoate

1-adamantylmethyl 2-bromo-2-methylpropanoate (PubChem CID 102412153) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-adamantylmethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2-bromo-2-methylpropanoate
PubChem CID102412153
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name1-adamantylmethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23BrO2/c1-14(2,16)13(17)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,3-9H2,1-2H3
InChIKeyBKVOZGIOUIQHQE-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1-adamantylmethyl 2-chloro-2-methylpropanoate
CID 169075793
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
1-adamantylmethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 59641386
4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate
CID 22090266
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521
1-adamantylmethyl 2-bromobenzoate
CID 585244

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 1-adamantylmethyl 2-bromo-2-methylpropanoate (CID 102412153) is 1-adamantylmethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 1-adamantylmethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 1-adamantylmethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl 2-bromo-2-methylpropanoate?
The InChIKey is BKVOZGIOUIQHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-14(2,16)13(17)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-adamantylmethyl 2-bromo-2-methylpropanoate?
1-adamantylmethyl 2-bromo-2-methylpropanoate has a molecular weight of 315.25 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 102412153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).