ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate

C14H18N2O3 — CID 139841291

IUPACethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)N1CC2CC1CC2(O)c1cccnc1
InChIInChI=1S/C14H18N2O3/c1-2-19-13(17)16-9-11-6-12(16)7-14(11,18)10-4-3-5-15-8-10/h3-5,8,11-12,18H,2,6-7,9H2,1H3
InChIKeyJASZXTBGYBWWLS-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.52
Rot. Bonds2

About ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 139841291) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID139841291
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nameethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)N1CC2CC1CC2(O)c1cccnc1
InChIInChI=1S/C14H18N2O3/c1-2-19-13(17)16-9-11-6-12(16)7-14(11,18)10-4-3-5-15-8-10/h3-5,8,11-12,18H,2,6-7,9H2,1H3
InChIKeyJASZXTBGYBWWLS-UHFFFAOYSA-N
XLogP1.52
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 139841291) is ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)N1CC2CC1CC2(O)c1cccnc1.
What is the InChIKey of ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JASZXTBGYBWWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-19-13(17)16-9-11-6-12(16)7-14(11,18)10-4-3-5-15-8-10/h3-5,8,11-12,18H,2,6-7,9H2,1H3.
What are the key properties of ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 139841291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).