3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid

C12H13NO5 — CID 116924158

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO5/c1-13-10(12(15)16)11(14)7-2-3-8-9(6-7)18-5-4-17-8/h2-3,6,10,13H,4-5H2,1H3,(H,15,16)
InChIKeyDMXMQVVYVWQYDQ-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.31
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid (PubChem CID 116924158) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid
PubChem CID116924158
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO5/c1-13-10(12(15)16)11(14)7-2-3-8-9(6-7)18-5-4-17-8/h2-3,6,10,13H,4-5H2,1H3,(H,15,16)
InChIKeyDMXMQVVYVWQYDQ-UHFFFAOYSA-N
XLogP0.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutan-1-one
CID 82254705
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 116863830
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid (CID 116924158) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is DMXMQVVYVWQYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-13-10(12(15)16)11(14)7-2-3-8-9(6-7)18-5-4-17-8/h2-3,6,10,13H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 116924158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).