(2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate

C20H30O2 — CID 90329145

IUPAC(2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1CC2C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H30O2/c1-11-3-15-9-14(11)10-18(15)19(21)22-20(2)16-5-12-4-13(7-16)8-17(20)6-12/h11-18H,3-10H2,1-2H3
InChIKeyFSKOILTWNJHSPB-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.43
Rot. Bonds2

About (2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate

(2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90329145) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90329145
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1CC2C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H30O2/c1-11-3-15-9-14(11)10-18(15)19(21)22-20(2)16-5-12-4-13(7-16)8-17(20)6-12/h11-18H,3-10H2,1-2H3
InChIKeyFSKOILTWNJHSPB-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,5S)-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 155278223
(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate
CID 58662880
(2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
CID 70933072
chloro (2-methyl-2-adamantyl) carbonate
CID 166021529
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 163778187
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287
(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
CID 157132443
(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 126726910
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
CID 148630811
(2-methyl-2-adamantyl) (E)-but-2-enoate
CID 174598833
(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 159326494

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 90329145) is (2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1CC2CC1CC2C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FSKOILTWNJHSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-11-3-15-9-14(11)10-18(15)19(21)22-20(2)16-5-12-4-13(7-16)8-17(20)6-12/h11-18H,3-10H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate?
(2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 302.46 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90329145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).