(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid

C13H13NO5 — CID 148609820

IUPAC(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)NCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H13NO5/c1-8(13(16)17)4-12(15)14-6-9-2-3-10-11(5-9)19-7-18-10/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)/b8-4+
InChIKeyNEDMBXJZKGXSQN-XBXARRHUSA-N
MW263.25 g/mol
LogP1.06
Rot. Bonds4

About (E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid

(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid (PubChem CID 148609820) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid
PubChem CID148609820
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)NCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H13NO5/c1-8(13(16)17)4-12(15)14-6-9-2-3-10-11(5-9)19-7-18-10/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)/b8-4+
InChIKeyNEDMBXJZKGXSQN-XBXARRHUSA-N
XLogP1.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.06
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-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335
(E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide
CID 110832348
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid (CID 148609820) is (E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)NCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is NEDMBXJZKGXSQN-XBXARRHUSA-N. The full InChI is InChI=1S/C13H13NO5/c1-8(13(16)17)4-12(15)14-6-9-2-3-10-11(5-9)19-7-18-10/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)/b8-4+.
What are the key properties of (E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid?
(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 148609820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).