pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate

C14H17NO2 — CID 101155015

IUPACpyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCc1ccccn1)C1CC2CCC1C2
InChIInChI=1S/C14H17NO2/c16-14(13-8-10-4-5-11(13)7-10)17-9-12-3-1-2-6-15-12/h1-3,6,10-11,13H,4-5,7-9H2
InChIKeyYLAGTKDYINBAJS-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.56
Rot. Bonds3

About pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate

pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 101155015) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID101155015
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Namepyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCc1ccccn1)C1CC2CCC1C2
InChIInChI=1S/C14H17NO2/c16-14(13-8-10-4-5-11(13)7-10)17-9-12-3-1-2-6-15-12/h1-3,6,10-11,13H,4-5,7-9H2
InChIKeyYLAGTKDYINBAJS-UHFFFAOYSA-N
XLogP2.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate (CID 101155015) is pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate is O=C(OCc1ccccn1)C1CC2CCC1C2.
What is the InChIKey of pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YLAGTKDYINBAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14(13-8-10-4-5-11(13)7-10)17-9-12-3-1-2-6-15-12/h1-3,6,10-11,13H,4-5,7-9H2.
What are the key properties of pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate?
pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 101155015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).