5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid

C15H19NO5 — CID 69463309

IUPAC5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
SMILESCC(C)(C)CC(=O)Nc1ccc(C(=O)O)c2c1OCCO2
InChIInChI=1S/C15H19NO5/c1-15(2,3)8-11(17)16-10-5-4-9(14(18)19)12-13(10)21-7-6-20-12/h4-5H,6-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPGNZDXMRUKWNKD-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.53
Rot. Bonds3

About 5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid

5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid (PubChem CID 69463309) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
PubChem CID69463309
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
SMILESCC(C)(C)CC(=O)Nc1ccc(C(=O)O)c2c1OCCO2
InChIInChI=1S/C15H19NO5/c1-15(2,3)8-11(17)16-10-5-4-9(14(18)19)12-13(10)21-7-6-20-12/h4-5H,6-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPGNZDXMRUKWNKD-UHFFFAOYSA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid (CID 69463309) is 5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid is CC(C)(C)CC(=O)Nc1ccc(C(=O)O)c2c1OCCO2.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The InChIKey is PGNZDXMRUKWNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)8-11(17)16-10-5-4-9(14(18)19)12-13(10)21-7-6-20-12/h4-5H,6-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid is sourced from PubChem (CID 69463309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).