1-adamantylmethyl 2-chloro-2-methylpropanoate

C15H23ClO2 — CID 169075793

IUPAC1-adamantylmethyl 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23ClO2/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
InChIKeyUEYSKXVBGUUGNJ-UHFFFAOYSA-N
MW270.80 g/mol
LogP3.76
Rot. Bonds3

About 1-adamantylmethyl 2-chloro-2-methylpropanoate

1-adamantylmethyl 2-chloro-2-methylpropanoate (PubChem CID 169075793) has the molecular formula C15H23ClO2 and a molecular weight of 270.80 g/mol. Its IUPAC name is 1-adamantylmethyl 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2-chloro-2-methylpropanoate
PubChem CID169075793
Molecular FormulaC15H23ClO2
Molecular Weight270.80 g/mol
Exact Mass270.14
IUPAC Name1-adamantylmethyl 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23ClO2/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
InChIKeyUEYSKXVBGUUGNJ-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-adamantylmethyl 2-chloro-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
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
1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate
CID 58106016
1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide
CID 161321936
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-chloro-2-methylpropanoate?
The IUPAC name of 1-adamantylmethyl 2-chloro-2-methylpropanoate (CID 169075793) is 1-adamantylmethyl 2-chloro-2-methylpropanoate.
What is the SMILES notation for 1-adamantylmethyl 2-chloro-2-methylpropanoate?
The canonical SMILES for 1-adamantylmethyl 2-chloro-2-methylpropanoate is CC(C)(Cl)C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl 2-chloro-2-methylpropanoate?
The InChIKey is UEYSKXVBGUUGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO2/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-chloro-2-methylpropanoate?
1-adamantylmethyl 2-chloro-2-methylpropanoate has a molecular weight of 270.80 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-chloro-2-methylpropanoate is sourced from PubChem (CID 169075793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).