dimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate

C11H16O4 — CID 101180024

IUPACdimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C[C@@H]1C[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-HXFLIBJXSA-N
MW212.24 g/mol
LogP0.99
Rot. Bonds2

About dimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate

dimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate (PubChem CID 101180024) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
PubChem CID101180024
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C[C@@H]1C[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-HXFLIBJXSA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate (CID 101180024) is dimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate is COC(=O)[C@H]1C[C@H]2C[C@@H]1C[C@@H]2C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate?
The InChIKey is UMXNNMWDDAKHJK-HXFLIBJXSA-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,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate?
dimethyl (1R,2S,4R,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,4R,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate is sourced from PubChem (CID 101180024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).