ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H18O2Se — CID 14593070

IUPACethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1([Se]c2ccccc2)CC2C=CC1C2
InChIInChI=1S/C16H18O2Se/c1-2-18-15(17)16(11-12-8-9-13(16)10-12)19-14-6-4-3-5-7-14/h3-9,12-13H,2,10-11H2,1H3
InChIKeySWYATKNBKKLXKB-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.33
Rot. Bonds4

About ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 14593070) has the molecular formula C16H18O2Se and a molecular weight of 321.28 g/mol. Its IUPAC name is ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID14593070
Molecular FormulaC16H18O2Se
Molecular Weight321.28 g/mol
Exact Mass322.05
IUPAC Nameethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1([Se]c2ccccc2)CC2C=CC1C2
InChIInChI=1S/C16H18O2Se/c1-2-18-15(17)16(11-12-8-9-13(16)10-12)19-14-6-4-3-5-7-14/h3-9,12-13H,2,10-11H2,1H3
InChIKeySWYATKNBKKLXKB-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69241051
(2-ethoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-oxophosphanium
CID 135041748
benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139967702
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136028
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
1-[(1S,2R,4S)-2-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 134980042
(1R,2R,4R)-2-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 21152858
benzyl (1R,2S,4R)-2-(4-methylphenyl)sulfinylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102518616
benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51346464
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 14593070) is ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1([Se]c2ccccc2)CC2C=CC1C2.
What is the InChIKey of ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SWYATKNBKKLXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2Se/c1-2-18-15(17)16(11-12-8-9-13(16)10-12)19-14-6-4-3-5-7-14/h3-9,12-13H,2,10-11H2,1H3.
What are the key properties of ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 321.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 14593070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).