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5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid

C14H17NO6 — CID 156860553

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)c2c1OCCO2
InChIInChI=1S/C14H17NO6/c1-14(2,3)21-13(18)15-9-5-4-8(12(16)17)10-11(9)20-7-6-19-10/h4-5H,6-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyITEZZCYXLVPXNJ-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.50
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid (PubChem CID 156860553) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
PubChem CID156860553
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)c2c1OCCO2
InChIInChI=1S/C14H17NO6/c1-14(2,3)21-13(18)15-9-5-4-8(12(16)17)10-11(9)20-7-6-19-10/h4-5H,6-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyITEZZCYXLVPXNJ-UHFFFAOYSA-N
XLogP2.50
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid (CID 156860553) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)c2c1OCCO2.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The InChIKey is ITEZZCYXLVPXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-14(2,3)21-13(18)15-9-5-4-8(12(16)17)10-11(9)20-7-6-19-10/h4-5H,6-7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid is sourced from PubChem (CID 156860553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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