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

C13H18O4 — CID 10944474

IUPACdiethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H18O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h5-6,8-11H,3-4,7H2,1-2H3/t8-,9+,10+,11-
InChIKeyUXRMRBNLTQHPEU-CKIJPRSSSA-N
MW238.28 g/mol
LogP1.55
Rot. Bonds4

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

diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 10944474) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID10944474
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H18O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h5-6,8-11H,3-4,7H2,1-2H3/t8-,9+,10+,11-
InChIKeyUXRMRBNLTQHPEU-CKIJPRSSSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.55
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

826-62-0
CID 13223
Carbic anhydride
CID 2723766
Ethyl 5-norbornene-2-carboxylate
CID 24986
Himic anhydride
CID 637794
Dimethyl carbate
CID 10921747
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

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 10944474) is diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is UXRMRBNLTQHPEU-CKIJPRSSSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h5-6,8-11H,3-4,7H2,1-2H3/t8-,9+,10+,11-.
What are the key properties of diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 10944474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).