benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H20O2 — CID 11055843

IUPACbenzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H20O2/c22-21(23-14-15-7-3-1-4-8-15)20-18-12-11-17(13-18)19(20)16-9-5-2-6-10-16/h1-12,17-20H,13-14H2/t17-,18+,19+,20+/m0/s1
InChIKeyAABXDMMTIIJELG-MTQWCTHYSA-N
MW304.39 g/mol
LogP4.34
Rot. Bonds4

About benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate

benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11055843) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11055843
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Namebenzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H20O2/c22-21(23-14-15-7-3-1-4-8-15)20-18-12-11-17(13-18)19(20)16-9-5-2-6-10-16/h1-12,17-20H,13-14H2/t17-,18+,19+,20+/m0/s1
InChIKeyAABXDMMTIIJELG-MTQWCTHYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.34
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

(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102408258
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] carbonate
CID 6542016
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11055843) is benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCc1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is AABXDMMTIIJELG-MTQWCTHYSA-N. The full InChI is InChI=1S/C21H20O2/c22-21(23-14-15-7-3-1-4-8-15)20-18-12-11-17(13-18)19(20)16-9-5-2-6-10-16/h1-12,17-20H,13-14H2/t17-,18+,19+,20+/m0/s1.
What are the key properties of benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11055843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).