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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Related Compounds

ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate
CID 86101343
3-hydroxy-N-propyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 648116
tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 162524219
ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate
CID 124515511
ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 163601257
pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67006925
tert-butyl 6-hydroxy-6-pyridin-3-yl-2-azaspiro[3.3]heptane-2-carboxylate
CID 168920605
ethyl (1R,5S)-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 10858159
N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 149349279
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 18519989
N-(3,4-dimethoxyphenyl)-2-[(1S,5R)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 1446912

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).