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

C14H15NO2 — CID 101246147

IUPACpyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1ccccn1)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H15NO2/c16-14(13-8-10-4-5-11(13)7-10)17-9-12-3-1-2-6-15-12/h1-6,10-11,13H,7-9H2/t10-,11+,13+/m1/s1
InChIKeyYLIPCIWACBGWPW-MDZLAQPJSA-N
MW229.28 g/mol
LogP2.34
Rot. Bonds3

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

pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101246147) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101246147
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namepyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1ccccn1)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H15NO2/c16-14(13-8-10-4-5-11(13)7-10)17-9-12-3-1-2-6-15-12/h1-6,10-11,13H,7-9H2/t10-,11+,13+/m1/s1
InChIKeyYLIPCIWACBGWPW-MDZLAQPJSA-N
XLogP2.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301
2-(2-bicyclo[2.2.1]hept-5-enylmethyl)pyridine
CID 18541294
azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58388418
(3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146517013
(4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556460
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
[3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59638329
methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate
CID 98347239
[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11912613
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
(3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171393614

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101246147) is pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCc1ccccn1)[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YLIPCIWACBGWPW-MDZLAQPJSA-N. The full InChI is InChI=1S/C14H15NO2/c16-14(13-8-10-4-5-11(13)7-10)17-9-12-3-1-2-6-15-12/h1-6,10-11,13H,7-9H2/t10-,11+,13+/m1/s1.
What are the key properties of pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101246147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).