4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C14H15NO5 — CID 76991677

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15NO5/c1-8(9(2)14(17)18)13(16)15-10-3-4-11-12(7-10)20-6-5-19-11/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRLKAGXKGMWNOSE-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.82
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991677) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991677
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15NO5/c1-8(9(2)14(17)18)13(16)15-10-3-4-11-12(7-10)20-6-5-19-11/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRLKAGXKGMWNOSE-UHFFFAOYSA-N
XLogP1.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90480693
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992760
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,6-dimethylphenyl)oxamide
CID 45000357
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90355973
N-(3-bromophenyl)-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 108987680
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-ethyl-N'-phenyloxamide
CID 108986912

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991677) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is RLKAGXKGMWNOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8(9(2)14(17)18)13(16)15-10-3-4-11-12(7-10)20-6-5-19-11/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).