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

C11H14O4 — CID 10921747

💊View drug profile → dimethylcarbate
IUPACdimethyl (1S,2R,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+
InChIKeyVGQLNJWOULYVFV-SPJNRGJMSA-N
MW210.23 g/mol
LogP0.77
Rot. Bonds2

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

dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 10921747) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID10921747
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namedimethyl (1S,2R,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+
InChIKeyVGQLNJWOULYVFV-SPJNRGJMSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

826-62-0
CID 13223
Carbic anhydride
CID 2723766
Ethyl 5-norbornene-2-carboxylate
CID 24986
Himic anhydride
CID 637794
5-Norbornene-2,3-dicarboxylic acid
CID 97965
Dimethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 38295
2-Methyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 98465
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
5-Norbornene-2,3-dicarboxylic acid, cis-endo-
CID 6541030
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 10921747) is dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,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 (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is VGQLNJWOULYVFV-SPJNRGJMSA-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+.
What are the key properties of dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2R,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 (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 10921747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).