3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid

C15H19NO4 — CID 82319649

IUPAC3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c1-10(2)7-16(8-11(3)15(17)18)12-4-5-13-14(6-12)20-9-19-13/h4-6,11H,1,7-9H2,2-3H3,(H,17,18)
InChIKeyHIRNEAMGCYPLNY-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.52
Rot. Bonds6

About 3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid

3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid (PubChem CID 82319649) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid
PubChem CID82319649
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c1-10(2)7-16(8-11(3)15(17)18)12-4-5-13-14(6-12)20-9-19-13/h4-6,11H,1,7-9H2,2-3H3,(H,17,18)
InChIKeyHIRNEAMGCYPLNY-UHFFFAOYSA-N
XLogP2.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-fluoro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319647
3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319683
3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319693
2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319662
3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
CID 82320810
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164184
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid
CID 5230063

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid (CID 82319649) is 3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid is C=C(C)CN(CC(C)C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid?
The InChIKey is HIRNEAMGCYPLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)7-16(8-11(3)15(17)18)12-4-5-13-14(6-12)20-9-19-13/h4-6,11H,1,7-9H2,2-3H3,(H,17,18).
What are the key properties of 3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid?
3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82319649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).