5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C17H17NO6 — CID 119222009

IUPAC5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2ccc3c(c2)OCCO3)cc1C(=O)O
InChIInChI=1S/C17H17NO6/c1-10-13(17(20)21)8-12(24-10)9-18(2)16(19)11-3-4-14-15(7-11)23-6-5-22-14/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,21)
InChIKeyMOLXWCSAKONVQR-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.33
Rot. Bonds4

About 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222009) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222009
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2ccc3c(c2)OCCO3)cc1C(=O)O
InChIInChI=1S/C17H17NO6/c1-10-13(17(20)21)8-12(24-10)9-18(2)16(19)11-3-4-14-15(7-11)23-6-5-22-14/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,21)
InChIKeyMOLXWCSAKONVQR-UHFFFAOYSA-N
XLogP2.33
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid with MolForge

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Related Compounds

5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222033
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7535670
2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714
5-[[(4-ethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222002
5-[[[4-(dimethylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222465
5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120522880
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
2-methyl-5-[[methyl-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 119222801
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523015
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222839

Frequently Asked Questions

What is the IUPAC name of 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222009) is 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)c2ccc3c(c2)OCCO3)cc1C(=O)O.
What is the InChIKey of 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is MOLXWCSAKONVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-10-13(17(20)21)8-12(24-10)9-18(2)16(19)11-3-4-14-15(7-11)23-6-5-22-14/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,21).
What are the key properties of 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).