tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate

C21H26N2O3 — CID 164533128

IUPACtert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)c1ccnc2ccc(N3CC4(C3)OCC4(C)C)cc12
InChIInChI=1S/C21H26N2O3/c1-19(2,3)26-18(24)15-8-9-22-17-7-6-14(10-16(15)17)23-11-21(12-23)20(4,5)13-25-21/h6-10H,11-13H2,1-5H3
InChIKeyISXMAPCDTFXSFF-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate

tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate (PubChem CID 164533128) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate
PubChem CID164533128
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)c1ccnc2ccc(N3CC4(C3)OCC4(C)C)cc12
InChIInChI=1S/C21H26N2O3/c1-19(2,3)26-18(24)15-8-9-22-17-7-6-14(10-16(15)17)23-11-21(12-23)20(4,5)13-25-21/h6-10H,11-13H2,1-5H3
InChIKeyISXMAPCDTFXSFF-UHFFFAOYSA-N
XLogP3.81
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)quinoline-4-carboxylate
CID 164532573
methyl 6-(3,3-dimethylazetidin-1-yl)quinoline-4-carboxylate
CID 164532925
tert-butyl 6-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carboxylate
CID 164533103
tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate
CID 167118413
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
6-(3-hydroxy-3-methylazetidin-1-yl)quinoline-4-carboxylic acid
CID 164532677
methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-4-carboxylate
CID 175477036
methyl 6-(2-oxa-7-azaspiro[3.5]nonan-7-yl)quinoline-4-carboxylate
CID 164532584
methyl 6-morpholin-4-ylquinoline-4-carboxylate
CID 102941785
tert-butyl 6-[(2R,3R)-3-(methoxymethyl)-2-methylmorpholin-4-yl]quinoline-4-carboxylate
CID 164532834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate?
The IUPAC name of tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate (CID 164533128) is tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate?
The canonical SMILES for tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate is CC(C)(C)OC(=O)c1ccnc2ccc(N3CC4(C3)OCC4(C)C)cc12.
What is the InChIKey of tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate?
The InChIKey is ISXMAPCDTFXSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-19(2,3)26-18(24)15-8-9-22-17-7-6-14(10-16(15)17)23-11-21(12-23)20(4,5)13-25-21/h6-10H,11-13H2,1-5H3.
What are the key properties of tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate?
tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate is sourced from PubChem (CID 164533128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).