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

C11H14O4 — CID 134993403

IUPACdimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyTUYAPTALYLXCPD-KNVOCYPGSA-N
MW210.23 g/mol
LogP1.06
Rot. Bonds2

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

dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 134993403) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID134993403
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namedimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyTUYAPTALYLXCPD-KNVOCYPGSA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 134993403) is dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2CC[C@@H]1C2.
What is the InChIKey of dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is TUYAPTALYLXCPD-KNVOCYPGSA-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/h6-7H,3-5H2,1-2H3/t6-,7+.
What are the key properties of dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 134993403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).