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

C12H13NO4 — CID 103249774

IUPAC2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H13NO4/c1-8(12(14)15)5-13-6-9-2-3-10-11(4-9)17-7-16-10/h2-4,13H,1,5-7H2,(H,14,15)
InChIKeyNNEAAEROEZGUMN-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.15
Rot. Bonds5

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

2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid (PubChem CID 103249774) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
PubChem CID103249774
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H13NO4/c1-8(12(14)15)5-13-6-9-2-3-10-11(4-9)17-7-16-10/h2-4,13H,1,5-7H2,(H,14,15)
InChIKeyNNEAAEROEZGUMN-UHFFFAOYSA-N
XLogP1.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.15
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

methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
2-[(1,3-benzodioxol-5-ylamino)methyl]prop-2-enoic acid
CID 103235071
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60647375
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
CID 108998701
propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate
CID 62906802
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid
CID 171668708

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid (CID 103249774) is 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid is C=C(CNCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid?
The InChIKey is NNEAAEROEZGUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(12(14)15)5-13-6-9-2-3-10-11(4-9)17-7-16-10/h2-4,13H,1,5-7H2,(H,14,15).
What are the key properties of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid?
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.15, 5 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-ylmethylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103249774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).