(3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate

C18H23NO3 — CID 59151694

IUPAC(3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=CC(=O)Cc2ncc(C(C)(C)C)cc21
InChIInChI=1S/C18H23NO3/c1-17(2,3)11-7-13-14(19-10-11)8-12(20)9-15(13)22-16(21)18(4,5)6/h7,9-10H,8H2,1-6H3
InChIKeyIUKXLUXBLSIULA-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.43
Rot. Bonds1

About (3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate

(3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate (PubChem CID 59151694) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate
PubChem CID59151694
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=CC(=O)Cc2ncc(C(C)(C)C)cc21
InChIInChI=1S/C18H23NO3/c1-17(2,3)11-7-13-14(19-10-11)8-12(20)9-15(13)22-16(21)18(4,5)6/h7,9-10H,8H2,1-6H3
InChIKeyIUKXLUXBLSIULA-UHFFFAOYSA-N
XLogP3.43
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-7H-pyrrolo[3,4-b]pyridine-5-carboxamide
CID 160742550
(5-hydroxy-3-methyl-2-pyridinyl) 2,2-dimethylpropanoate
CID 129075403
3-tert-butyl-5-methyl-7H-pyrrolo[3,4-b]pyridine
CID 165091624
cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate
CID 159024647
[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10891854
(5-tert-butyl-2-pyridinyl) hydrogen carbonate
CID 118071933
amino 5-tert-butyl-2-methoxypyridine-3-carboxylate
CID 177260803
(5-tert-butyl-1,3-thiazol-2-yl) cyclopropanecarboxylate
CID 172812186
(6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl) 2,2-dimethylpropanoate
CID 142016098
(5-methyl-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl) 2,2-dimethylpropanoate
CID 121431695
6-methoxycyclohex-5-ene-1,2,4-trione
CID 123691379
tert-butyl 3-(5-tert-butylpyrimidin-2-yl)propanoate
CID 158312232

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate (CID 59151694) is (3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=CC(=O)Cc2ncc(C(C)(C)C)cc21.
What is the InChIKey of (3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate?
The InChIKey is IUKXLUXBLSIULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-17(2,3)11-7-13-14(19-10-11)8-12(20)9-15(13)22-16(21)18(4,5)6/h7,9-10H,8H2,1-6H3.
What are the key properties of (3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate?
(3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate has a molecular weight of 301.39 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-7-oxo-8H-quinolin-5-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 59151694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).