3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate

C16H17NO3 — CID 18276143

IUPAC3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate
SMILESCC(=O)C(C)OC(=O)c1c(C)nc2ccccc2c1C
InChIInChI=1S/C16H17NO3/c1-9-13-7-5-6-8-14(13)17-10(2)15(9)16(19)20-12(4)11(3)18/h5-8,12H,1-4H3
InChIKeyMTZCYUXWARJMLJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.99
Rot. Bonds3

About 3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate

3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate (PubChem CID 18276143) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Name3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate
PubChem CID18276143
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate
SMILESCC(=O)C(C)OC(=O)c1c(C)nc2ccccc2c1C
InChIInChI=1S/C16H17NO3/c1-9-13-7-5-6-8-14(13)17-10(2)15(9)16(19)20-12(4)11(3)18/h5-8,12H,1-4H3
InChIKeyMTZCYUXWARJMLJ-UHFFFAOYSA-N
XLogP2.99
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825302
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825277
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825300
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 18122595
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 55426792
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 46658984
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 9138130
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 18100278
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825432
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoline-4-carboxylate
CID 42034173
N,N,2,4-tetramethylquinoline-3-carboxamide
CID 30331894
N,N-diethyl-2,4-dimethylquinoline-3-carboxamide
CID 10824990

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate?
The IUPAC name of 3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate (CID 18276143) is 3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate.
What is the SMILES notation for 3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate?
The canonical SMILES for 3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate is CC(=O)C(C)OC(=O)c1c(C)nc2ccccc2c1C.
What is the InChIKey of 3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate?
The InChIKey is MTZCYUXWARJMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-9-13-7-5-6-8-14(13)17-10(2)15(9)16(19)20-12(4)11(3)18/h5-8,12H,1-4H3.
What are the key properties of 3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate?
3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 18276143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).