ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H18O2 — CID 93483976

IUPACethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H18O2/c1-2-18-15(17)16(13-6-4-3-5-7-13)11-12-8-9-14(16)10-12/h3-9,12,14H,2,10-11H2,1H3/t12-,14+,16-/m1/s1
InChIKeyOTAUMCQINVLSGE-IVMMDQJWSA-N
MW242.32 g/mol
LogP3.08
Rot. Bonds3

About ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 93483976) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID93483976
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Nameethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H18O2/c1-2-18-15(17)16(13-6-4-3-5-7-13)11-12-8-9-14(16)10-12/h3-9,12,14H,2,10-11H2,1H3/t12-,14+,16-/m1/s1
InChIKeyOTAUMCQINVLSGE-IVMMDQJWSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14593070
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
(2-ethoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-oxophosphanium
CID 135041748
ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69241051
ethyl 2-[[di(propan-2-yl)amino]methyl]-1-phenylcyclopropane-1-carboxylate
CID 13218496
benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139967702
ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate
CID 10332326
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
ethyl 2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate
CID 13218449
1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11368210

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 93483976) is ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@]1(c2ccccc2)C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OTAUMCQINVLSGE-IVMMDQJWSA-N. The full InChI is InChI=1S/C16H18O2/c1-2-18-15(17)16(13-6-4-3-5-7-13)11-12-8-9-14(16)10-12/h3-9,12,14H,2,10-11H2,1H3/t12-,14+,16-/m1/s1.
What are the key properties of ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 93483976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).