[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate

C15H15NO5 — CID 7785493

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
SMILESCC(C)NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C15H15NO5/c1-9(2)16-13(17)8-20-14(18)11-7-10-5-3-4-6-12(10)21-15(11)19/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyWFCZJQWLRZCNJQ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.47
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate (PubChem CID 7785493) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
PubChem CID7785493
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
SMILESCC(C)NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C15H15NO5/c1-9(2)16-13(17)8-20-14(18)11-7-10-5-3-4-6-12(10)21-15(11)19/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyWFCZJQWLRZCNJQ-UHFFFAOYSA-N
XLogP1.47
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290334
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 9290349
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785508
[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3978128
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369
N-methyl-2-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]chromene-3-carboxamide
CID 9475464
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 11913970

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate (CID 7785493) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate is CC(C)NC(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate?
The InChIKey is WFCZJQWLRZCNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-9(2)16-13(17)8-20-14(18)11-7-10-5-3-4-6-12(10)21-15(11)19/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7785493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).