(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid

C11H11NO4 — CID 116940833

IUPAC(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid
SMILESNC(/C=C/C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO4/c12-8(2-4-11(13)14)7-1-3-9-10(5-7)16-6-15-9/h1-5,8H,6,12H2,(H,13,14)/b4-2+
InChIKeyJCVGSCNWEYDROS-DUXPYHPUSA-N
MW221.21 g/mol
LogP1.06
Rot. Bonds3

About (E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid

(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid (PubChem CID 116940833) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid
PubChem CID116940833
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid
SMILESNC(/C=C/C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO4/c12-8(2-4-11(13)14)7-1-3-9-10(5-7)16-6-15-9/h1-5,8H,6,12H2,(H,13,14)/b4-2+
InChIKeyJCVGSCNWEYDROS-DUXPYHPUSA-N
XLogP1.06
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
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

2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid?
The IUPAC name of (E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid (CID 116940833) is (E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid is NC(/C=C/C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid?
The InChIKey is JCVGSCNWEYDROS-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H11NO4/c12-8(2-4-11(13)14)7-1-3-9-10(5-7)16-6-15-9/h1-5,8H,6,12H2,(H,13,14)/b4-2+.
What are the key properties of (E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid?
(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid is sourced from PubChem (CID 116940833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).