2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid

C15H19NO5 — CID 43467794

IUPAC2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H19NO5/c1-15(2,3)12(14(18)19)16-13(17)9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKKMAIJVVADONFV-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.69
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid

2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 43467794) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
PubChem CID43467794
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H19NO5/c1-15(2,3)12(14(18)19)16-13(17)9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKKMAIJVVADONFV-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106356245
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43467734

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid (CID 43467794) is 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is KKMAIJVVADONFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)12(14(18)19)16-13(17)9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid?
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).