[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate

C21H28O3 — CID 138963439

IUPAC[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate
SMILESCC(CC(=O)c1ccccc1)C(=O)OC1C[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C21H28O3/c1-14(12-17(22)15-8-6-5-7-9-15)19(23)24-18-13-21(4)11-10-16(18)20(21,2)3/h5-9,14,16,18H,10-13H2,1-4H3/t14?,16-,18?,21+/m0/s1
InChIKeyKJYCKWPZMTVHLZ-NSUYGBDQSA-N
MW328.45 g/mol
LogP4.65
Rot. Bonds5

About [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate

[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate (PubChem CID 138963439) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate
PubChem CID138963439
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate
SMILESCC(CC(=O)c1ccccc1)C(=O)OC1C[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C21H28O3/c1-14(12-17(22)15-8-6-5-7-9-15)19(23)24-18-13-21(4)11-10-16(18)20(21,2)3/h5-9,14,16,18H,10-13H2,1-4H3/t14?,16-,18?,21+/m0/s1
InChIKeyKJYCKWPZMTVHLZ-NSUYGBDQSA-N
XLogP4.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate 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

Isobornyl phenylacetate
CID 3656473
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, 2-benzoate
CID 108314
2-Methyl 3-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3651390
2-Methyl 3-(2-oxo-2-phenylethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3632817
2-((((1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)carbonyl)benzoic acid
CID 3664892
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-phenylacrylate
CID 583021
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl cinnamate
CID 5371827
Cinnamic acid, endo-
CID 5354364
Bornyl cinnamate
CID 6437618
Ethyl 4-(4-T-butylphenyl)-4-oxobutyrate
CID 19700489
methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
CID 20693167
2-Butyn-1-one, 4-(bicyclo(2.2.1)hept-2-yloxy)-1-phenyl-
CID 3040632

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate?
The IUPAC name of [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate (CID 138963439) is [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate is CC(CC(=O)c1ccccc1)C(=O)OC1C[C@@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate?
The InChIKey is KJYCKWPZMTVHLZ-NSUYGBDQSA-N. The full InChI is InChI=1S/C21H28O3/c1-14(12-17(22)15-8-6-5-7-9-15)19(23)24-18-13-21(4)11-10-16(18)20(21,2)3/h5-9,14,16,18H,10-13H2,1-4H3/t14?,16-,18?,21+/m0/s1.
What are the key properties of [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate?
[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate has a molecular weight of 328.45 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 138963439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).