tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

C17H23ClN2O3 — CID 162524219

IUPACtert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CC2(O)c1ccc(Cl)nc1
InChIInChI=1S/C17H23ClN2O3/c1-16(2,3)23-15(21)20-10-12-4-6-13(20)8-17(12,22)11-5-7-14(18)19-9-11/h5,7,9,12-13,22H,4,6,8,10H2,1-3H3
InChIKeyJGQBYFZXRPYCFT-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 162524219) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID162524219
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Nametert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CC2(O)c1ccc(Cl)nc1
InChIInChI=1S/C17H23ClN2O3/c1-16(2,3)23-15(21)20-10-12-4-6-13(20)8-17(12,22)11-5-7-14(18)19-9-11/h5,7,9,12-13,22H,4,6,8,10H2,1-3H3
InChIKeyJGQBYFZXRPYCFT-UHFFFAOYSA-N
XLogP3.34
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 117050489
tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11808958
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (1R,4R,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052623
tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052552
tert-butyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959326
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
ethyl 5-hydroxy-5-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139841291
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate
CID 118348145
tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 162524219) is tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CC2(O)c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is JGQBYFZXRPYCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-16(2,3)23-15(21)20-10-12-4-6-13(20)8-17(12,22)11-5-7-14(18)19-9-11/h5,7,9,12-13,22H,4,6,8,10H2,1-3H3.
What are the key properties of tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 338.84 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(6-chloro-3-pyridinyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 162524219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).