dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate

C11H16O4 — CID 174166263

IUPACdimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC1C[C@@H]2C(=O)OC
InChIInChI=1S/C11H16O4/c1-14-10(12)8-4-7-3-6(8)5-9(7)11(13)15-2/h6-9H,3-5H2,1-2H3/t6-,7?,8+,9+/m1/s1
InChIKeyUMXNNMWDDAKHJK-FAZFRDGJSA-N
MW212.24 g/mol
LogP0.99
Rot. Bonds2

About dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate

dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate (PubChem CID 174166263) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
PubChem CID174166263
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC1C[C@@H]2C(=O)OC
InChIInChI=1S/C11H16O4/c1-14-10(12)8-4-7-3-6(8)5-9(7)11(13)15-2/h6-9H,3-5H2,1-2H3/t6-,7?,8+,9+/m1/s1
InChIKeyUMXNNMWDDAKHJK-FAZFRDGJSA-N
XLogP0.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate
CID 73349351
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052
methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate
CID 121227040
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 131002833
methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 159589038

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate (CID 174166263) is dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate is COC(=O)[C@H]1C[C@H]2CC1C[C@@H]2C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate?
The InChIKey is UMXNNMWDDAKHJK-FAZFRDGJSA-N. The full InChI is InChI=1S/C11H16O4/c1-14-10(12)8-4-7-3-6(8)5-9(7)11(13)15-2/h6-9H,3-5H2,1-2H3/t6-,7?,8+,9+/m1/s1.
What are the key properties of dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate?
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate is sourced from PubChem (CID 174166263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).