[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate

C14H13N3O4 — CID 3388665

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCC(OC(=O)c1ccc2ccccc2n1)C(=O)NC(N)=O
InChIInChI=1S/C14H13N3O4/c1-8(12(18)17-14(15)20)21-13(19)11-7-6-9-4-2-3-5-10(9)16-11/h2-8H,1H3,(H3,15,17,18,20)
InChIKeyOOCDQSXQIUCXRG-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.98
Rot. Bonds3

About [1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate

[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 3388665) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID3388665
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCC(OC(=O)c1ccc2ccccc2n1)C(=O)NC(N)=O
InChIInChI=1S/C14H13N3O4/c1-8(12(18)17-14(15)20)21-13(19)11-7-6-9-4-2-3-5-10(9)16-11/h2-8H,1H3,(H3,15,17,18,20)
InChIKeyOOCDQSXQIUCXRG-UHFFFAOYSA-N
XLogP0.98
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] quinoline-2-carboxylate
CID 7812636
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 7812486
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2358161
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812959
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate
CID 7812711
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] quinoline-2-carboxylate
CID 46790445
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 46618709
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 8647578
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812845
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 802454
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812991
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 41293332

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 3388665) is [1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate is CC(OC(=O)c1ccc2ccccc2n1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is OOCDQSXQIUCXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8(12(18)17-14(15)20)21-13(19)11-7-6-9-4-2-3-5-10(9)16-11/h2-8H,1H3,(H3,15,17,18,20).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 3388665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).