2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C23H36O2 — CID 18336241

IUPAC2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C34CC5CC(CC(C5)C3)C4)C(C2)C1C
InChIInChI=1S/C23H36O2/c1-13-14(2)19-8-18(13)9-20(19)21(24)25-22(3,4)23-10-15-5-16(11-23)7-17(6-15)12-23/h13-20H,5-12H2,1-4H3
InChIKeyAUAUSLKIMSFNEX-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.45
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18336241) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18336241
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C34CC5CC(CC(C5)C3)C4)C(C2)C1C
InChIInChI=1S/C23H36O2/c1-13-14(2)19-8-18(13)9-20(19)21(24)25-22(3,4)23-10-15-5-16(11-23)7-17(6-15)12-23/h13-20H,5-12H2,1-4H3
InChIKeyAUAUSLKIMSFNEX-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate 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

Thujyl 19-trachylobanoate
CID 74821607
(1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone
CID 71458752
(5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 102067254
5-methyl-5-(4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-one
CID 163046089
Tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate
CID 15638645
Cholanic anhydride
CID 129816420
2-(1-Adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826467
(2-Methyl-2-adamantyl) 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826497
(2-Methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 21020823
Tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21020841
(2-Ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58205694
(2-Methyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58205705

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18336241) is 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)(C)C34CC5CC(CC(C5)C3)C4)C(C2)C1C.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AUAUSLKIMSFNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-13-14(2)19-8-18(13)9-20(19)21(24)25-22(3,4)23-10-15-5-16(11-23)7-17(6-15)12-23/h13-20H,5-12H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 344.54 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18336241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).