[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate

C21H32O2 — CID 163778187

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1CC2C(=O)OC1(C2CC3CCC2C3)CCCC1
InChIInChI=1S/C21H32O2/c1-13-8-17-11-16(13)12-18(17)20(22)23-21(6-2-3-7-21)19-10-14-4-5-15(19)9-14/h13-19H,2-12H2,1H3
InChIKeyMMHREJWTSQGOLP-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.96
Rot. Bonds3

About [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate

[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 163778187) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID163778187
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1CC2C(=O)OC1(C2CC3CCC2C3)CCCC1
InChIInChI=1S/C21H32O2/c1-13-8-17-11-16(13)12-18(17)20(22)23-21(6-2-3-7-21)19-10-14-4-5-15(19)9-14/h13-19H,2-12H2,1H3
InChIKeyMMHREJWTSQGOLP-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
CID 21131318
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
CID 162255699
(2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 90329145
CID 163909686
CID 163909686
(1R,2R,5S)-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 155278223
[4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate
CID 122533403
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 91342821
2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(1-methylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate;(1-methylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;hexakis(methyl 2,2-dimethylbutanoate)
CID 158312851
[2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane
CID 90828620
[(2R)-2-methyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 134285849

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 163778187) is [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1CC2CC1CC2C(=O)OC1(C2CC3CCC2C3)CCCC1.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MMHREJWTSQGOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-13-8-17-11-16(13)12-18(17)20(22)23-21(6-2-3-7-21)19-10-14-4-5-15(19)9-14/h13-19H,2-12H2,1H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 163778187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).