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

C14H14O2 — CID 100947460

IUPACphenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H14O2/c15-14(16-12-4-2-1-3-5-12)13-9-10-6-7-11(13)8-10/h1-7,10-11,13H,8-9H2/t10-,11+,13+/m1/s1
InChIKeyWLVPQQDEYVVXJF-MDZLAQPJSA-N
MW214.26 g/mol
LogP2.80
Rot. Bonds2

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

phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 100947460) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namephenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID100947460
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Namephenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H14O2/c15-14(16-12-4-2-1-3-5-12)13-9-10-6-7-11(13)8-10/h1-7,10-11,13H,8-9H2/t10-,11+,13+/m1/s1
InChIKeyWLVPQQDEYVVXJF-MDZLAQPJSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240
(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21271351
[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121414335
[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21273715
(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86066030
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301
furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100808985
(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68584030
(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 53260987
2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162701201
[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98066243
(2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122218105

Frequently Asked Questions

What is the IUPAC name of phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 100947460) is phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Oc1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WLVPQQDEYVVXJF-MDZLAQPJSA-N. The full InChI is InChI=1S/C14H14O2/c15-14(16-12-4-2-1-3-5-12)13-9-10-6-7-11(13)8-10/h1-7,10-11,13H,8-9H2/t10-,11+,13+/m1/s1.
What are the key properties of phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 100947460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).