2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid

C11H11NO4 — CID 103235071

IUPAC2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C11H11NO4/c1-7(11(13)14)5-12-8-2-3-9-10(4-8)16-6-15-9/h2-4,12H,1,5-6H2,(H,13,14)
InChIKeyYMEXBSNBOXVGEI-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.47
Rot. Bonds4

About 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid

2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid (PubChem CID 103235071) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid
PubChem CID103235071
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C11H11NO4/c1-7(11(13)14)5-12-8-2-3-9-10(4-8)16-6-15-9/h2-4,12H,1,5-6H2,(H,13,14)
InChIKeyYMEXBSNBOXVGEI-UHFFFAOYSA-N
XLogP1.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
CID 103249774
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084
2-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)acetamide
CID 108996348
2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide
CID 60646621
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
N-(1,3-benzodioxol-5-yl)-2-(4-iodoanilino)acetamide
CID 4806518
2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 108998484
2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653953
N-(1,3-benzodioxol-5-yl)-2-(4-phenoxyanilino)acetamide
CID 109010719
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid (CID 103235071) is 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid is C=C(CNc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid?
The InChIKey is YMEXBSNBOXVGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-7(11(13)14)5-12-8-2-3-9-10(4-8)16-6-15-9/h2-4,12H,1,5-6H2,(H,13,14).
What are the key properties of 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid?
2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103235071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).