dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C11H14O4 — CID 98044884

IUPACdimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7-,8-,9-/m0/s1
InChIKeyVGQLNJWOULYVFV-JBDRJPRFSA-N
MW210.23 g/mol
LogP0.77
Rot. Bonds2

About dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 98044884) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID98044884
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namedimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7-,8-,9-/m0/s1
InChIKeyVGQLNJWOULYVFV-JBDRJPRFSA-N
XLogP0.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
(1R,2S,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11892964
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
methyl (1R,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99719050
methyl (1S,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99726549
methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12873886
methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98561452

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 98044884) is dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C=C[C@H]1C2.
What is the InChIKey of dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is VGQLNJWOULYVFV-JBDRJPRFSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 98044884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).