[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate

C17H19NO5 — CID 9290384

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCCC(C)(C)NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H19NO5/c1-4-17(2,3)18-14(19)10-22-15(20)12-9-11-7-5-6-8-13(11)23-16(12)21/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKeyFXCFKTSCXAURRA-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.25
Rot. Bonds5

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 9290384) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID9290384
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCCC(C)(C)NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H19NO5/c1-4-17(2,3)18-14(19)10-22-15(20)12-9-11-7-5-6-8-13(11)23-16(12)21/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKeyFXCFKTSCXAURRA-UHFFFAOYSA-N
XLogP2.25
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 9290349
[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3978128
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290334
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2353597
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785508
[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2365630

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 9290384) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate is CCC(C)(C)NC(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is FXCFKTSCXAURRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-4-17(2,3)18-14(19)10-22-15(20)12-9-11-7-5-6-8-13(11)23-16(12)21/h5-9H,4,10H2,1-3H3,(H,18,19).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 9290384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).