methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate

C17H20O3 — CID 102601295

IUPACmethyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20O3/c1-10-3-5-11(6-4-10)16(18)14-12-7-8-13(9-12)15(14)17(19)20-2/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15-/m0/s1
InChIKeyUWUZHWZTVWBEBT-XGUBFFRZSA-N
MW272.34 g/mol
LogP3.01
Rot. Bonds3

About methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 102601295) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID102601295
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20O3/c1-10-3-5-11(6-4-10)16(18)14-12-7-8-13(9-12)15(14)17(19)20-2/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15-/m0/s1
InChIKeyUWUZHWZTVWBEBT-XGUBFFRZSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Trazeolide
CID 444705
Methyl 2-(3-benzoylphenyl)propanoate
CID 529083
2-Methyl 3-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3651390
Methyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 919409
3-(5,6-Dioxo-8-phenyl-5,6-dihydro-naphthalen-2-yl)-propionic acid methyl ester
CID 44301245
methyl 2-(3-benzoylphenyl)(311C)propanoate
CID 46218266
Methyl 2-((1-oxo-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methyl)benzoate
CID 382689
methyl (1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate
CID 754873
Bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 2925267
2-Methyl 3-(2-oxo-2-phenylethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3632817
Methyl 3-oxo-1,2,5,6,7,8-hexahydrocyclopenta[b]naphthalene-2-carboxylate
CID 382674
5-Indanacetic acid, 1-cyclohexyl-3-oxo-
CID 3054954

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 102601295) is methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UWUZHWZTVWBEBT-XGUBFFRZSA-N. The full InChI is InChI=1S/C17H20O3/c1-10-3-5-11(6-4-10)16(18)14-12-7-8-13(9-12)15(14)17(19)20-2/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 102601295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).