(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid

C14H15NO5 — CID 60941138

IUPAC(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15NO5/c1-9(15-13(16)4-5-14(17)18)10-2-3-11-12(8-10)20-7-6-19-11/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyKZVJATGARCYAFH-SNAWJCMRSA-N
MW277.28 g/mol
LogP1.28
Rot. Bonds4

About (E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 60941138) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID60941138
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15NO5/c1-9(15-13(16)4-5-14(17)18)10-2-3-11-12(8-10)20-7-6-19-11/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyKZVJATGARCYAFH-SNAWJCMRSA-N
XLogP1.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.28
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

(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 97170611
3-(2-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360438
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360634
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
CID 113220566
1-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 65463806
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 61172423
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid (CID 60941138) is (E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid is CC(NC(=O)/C=C/C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is KZVJATGARCYAFH-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9(15-13(16)4-5-14(17)18)10-2-3-11-12(8-10)20-7-6-19-11/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,18)/b5-4+.
What are the key properties of (E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60941138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).