2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid

C12H15NO5 — CID 62541216

IUPAC2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
SMILESCOCCNC(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO5/c1-16-5-4-13-11(12(14)15)8-2-3-9-10(6-8)18-7-17-9/h2-3,6,11,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyFTUNVCFGGKWQQV-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.78
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid

2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid (PubChem CID 62541216) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
PubChem CID62541216
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
SMILESCOCCNC(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO5/c1-16-5-4-13-11(12(14)15)8-2-3-9-10(6-8)18-7-17-9/h2-3,6,11,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyFTUNVCFGGKWQQV-UHFFFAOYSA-N
XLogP0.78
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
CID 84748420
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)acetamide
CID 62540820
2-(3-bromo-4-chlorophenyl)-2-(2-methoxyethylamino)acetic acid
CID 83229877
2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid
CID 84748399
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78908462
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)acetamide
CID 62541518
1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea
CID 110306573
2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
CID 60992329
2-(2-methoxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 62541567
2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 66188903

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid (CID 62541216) is 2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid is COCCNC(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid?
The InChIKey is FTUNVCFGGKWQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-16-5-4-13-11(12(14)15)8-2-3-9-10(6-8)18-7-17-9/h2-3,6,11,13H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid?
2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid has a molecular weight of 253.25 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid is sourced from PubChem (CID 62541216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).