3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C21H30O4 — CID 23550675

IUPAC3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(C)C2CC1C(C(=O)O)C2C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H30O4/c1-9-10(2)16-8-15(9)17(20(22)23)18(16)21(24)25-19-13-4-11-3-12(6-13)7-14(19)5-11/h9-19H,3-8H2,1-2H3,(H,22,23)
InChIKeyQTJCEEABASQNOC-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.59
Rot. Bonds3

About 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 23550675) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID23550675
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(C)C2CC1C(C(=O)O)C2C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H30O4/c1-9-10(2)16-8-15(9)17(20(22)23)18(16)21(24)25-19-13-4-11-3-12(6-13)7-14(19)5-11/h9-19H,3-8H2,1-2H3,(H,22,23)
InChIKeyQTJCEEABASQNOC-UHFFFAOYSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 23550675) is 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(C)C2CC1C(C(=O)O)C2C(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QTJCEEABASQNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-9-10(2)16-8-15(9)17(20(22)23)18(16)21(24)25-19-13-4-11-3-12(6-13)7-14(19)5-11/h9-19H,3-8H2,1-2H3,(H,22,23).
What are the key properties of 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 23550675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).