[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C16H16N2O2 — CID 2592746

IUPAC[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)O[C@H](C)C#N)c1C
InChIInChI=1S/C16H16N2O2/c1-4-13-11(3)15(16(19)20-10(2)9-17)12-7-5-6-8-14(12)18-13/h5-8,10H,4H2,1-3H3/t10-/m1/s1
InChIKeyUICARGFJEWSGTK-SNVBAGLBSA-N
MW268.32 g/mol
LogP3.17
Rot. Bonds3

About [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 2592746) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID2592746
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)O[C@H](C)C#N)c1C
InChIInChI=1S/C16H16N2O2/c1-4-13-11(3)15(16(19)20-10(2)9-17)12-7-5-6-8-14(12)18-13/h5-8,10H,4H2,1-3H3/t10-/m1/s1
InChIKeyUICARGFJEWSGTK-SNVBAGLBSA-N
XLogP3.17
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-amino-1-oxopropan-2-yl) 2-ethyl-3-methylquinoline-4-carboxylate
CID 3941582
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592720
[2-(methylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2417862
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2675148
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847100
[(1R)-1-cyanoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440202
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8907857
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 17393578
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 41323417
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847109
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847110
[2-(dimethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2092337

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 2592746) is [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)O[C@H](C)C#N)c1C.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is UICARGFJEWSGTK-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-4-13-11(3)15(16(19)20-10(2)9-17)12-7-5-6-8-14(12)18-13/h5-8,10H,4H2,1-3H3/t10-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2592746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).