2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid

C15H19NO5 — CID 116536627

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO5/c1-15(2,3)12(14(18)19)13(17)16-9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYFUASGAHSCLKAV-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.14
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid

2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid (PubChem CID 116536627) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid
PubChem CID116536627
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO5/c1-15(2,3)12(14(18)19)13(17)16-9-4-5-10-11(8-9)21-7-6-20-10/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYFUASGAHSCLKAV-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110677956
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927435
2-(4-acetylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42917950
2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid
CID 115186146
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpentanamide
CID 51866041

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid (CID 116536627) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid?
The InChIKey is YFUASGAHSCLKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)12(14(18)19)13(17)16-9-4-5-10-11(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-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.14, 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-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).