tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate

C20H24N2O2 — CID 167118413

IUPACtert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)c1ccnc2ccc(N3CC4CCC3C4)cc12
InChIInChI=1S/C20H24N2O2/c1-20(2,3)24-19(23)16-8-9-21-18-7-6-15(11-17(16)18)22-12-13-4-5-14(22)10-13/h6-9,11,13-14H,4-5,10,12H2,1-3H3
InChIKeyVCIPJDCUYJMSKI-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.18
Rot. Bonds2

About tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate

tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate (PubChem CID 167118413) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate
PubChem CID167118413
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Nametert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)c1ccnc2ccc(N3CC4CCC3C4)cc12
InChIInChI=1S/C20H24N2O2/c1-20(2,3)24-19(23)16-8-9-21-18-7-6-15(11-17(16)18)22-12-13-4-5-14(22)10-13/h6-9,11,13-14H,4-5,10,12H2,1-3H3
InChIKeyVCIPJDCUYJMSKI-UHFFFAOYSA-N
XLogP4.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carboxylate
CID 164533103
tert-butyl 6-[(2S)-2-methylpyrrolidin-1-yl]quinoline-4-carboxylate
CID 164532802
tert-butyl 6-[(3R)-3-methylmorpholin-4-yl]quinoline-4-carboxylate
CID 164532532
tert-butyl 6-[(3S)-3-methyl-2-oxopiperidin-1-yl]quinoline-4-carboxylate
CID 164532886
tert-butyl 6-[(2R,3R)-3-(methoxymethyl)-2-methylmorpholin-4-yl]quinoline-4-carboxylate
CID 164532834
tert-butyl 6-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)quinoline-4-carboxylate
CID 164532573
tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate
CID 164533128
methyl 6-(3-hydroxypyrrolidin-1-yl)quinoline-4-carboxylate
CID 167118448
tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate
CID 167118358
6-(6-azabicyclo[3.2.0]heptan-6-yl)quinoline-4-carboxylic acid
CID 167118395
methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-4-carboxylate
CID 175477036
6-(3-azabicyclo[3.1.0]hexan-3-yl)quinoline-4-carboxylic acid
CID 164533157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate?
The IUPAC name of tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate (CID 167118413) is tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate?
The canonical SMILES for tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate is CC(C)(C)OC(=O)c1ccnc2ccc(N3CC4CCC3C4)cc12.
What is the InChIKey of tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate?
The InChIKey is VCIPJDCUYJMSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20(2,3)24-19(23)16-8-9-21-18-7-6-15(11-17(16)18)22-12-13-4-5-14(22)10-13/h6-9,11,13-14H,4-5,10,12H2,1-3H3.
What are the key properties of tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate?
tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 167118413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).