[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate

C16H16N2O3 — CID 9061879

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1cccc2cccnc12
InChIInChI=1S/C16H16N2O3/c1-3-9-18-15(19)11(2)21-16(20)13-8-4-6-12-7-5-10-17-14(12)13/h3-8,10-11H,1,9H2,2H3,(H,18,19)/t11-/m1/s1
InChIKeyYOBVMJCAVCFXTQ-LLVKDONJSA-N
MW284.32 g/mol
LogP2.08
Rot. Bonds5

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate (PubChem CID 9061879) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate
PubChem CID9061879
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1cccc2cccnc12
InChIInChI=1S/C16H16N2O3/c1-3-9-18-15(19)11(2)21-16(20)13-8-4-6-12-7-5-10-17-14(12)13/h3-8,10-11H,1,9H2,2H3,(H,18,19)/t11-/m1/s1
InChIKeyYOBVMJCAVCFXTQ-LLVKDONJSA-N
XLogP2.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061835
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061886
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate
CID 9061930
N-prop-2-enyl-2-(4-quinolin-8-yloxyanilino)propanamide
CID 60601662
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062254
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate
CID 18092138
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 8980676
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 71851480
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061839
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-ethylindole-3-carboxylate
CID 24520194
2-ethoxy-1-quinolin-8-ylpropan-1-one
CID 81220113
4-methyl-1-quinolin-8-ylhex-5-en-1-one
CID 100969950

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate (CID 9061879) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate is C=CCNC(=O)[C@@H](C)OC(=O)c1cccc2cccnc12.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate?
The InChIKey is YOBVMJCAVCFXTQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-9-18-15(19)11(2)21-16(20)13-8-4-6-12-7-5-10-17-14(12)13/h3-8,10-11H,1,9H2,2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate is sourced from PubChem (CID 9061879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).