2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid

C13H17NO4 — CID 115127938

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
SMILESCC(C)(NCc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C13H17NO4/c1-13(2,12(15)16)14-8-9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyWWOXTNPECTYJPB-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.41
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid (PubChem CID 115127938) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
PubChem CID115127938
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
SMILESCC(C)(NCc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C13H17NO4/c1-13(2,12(15)16)14-8-9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyWWOXTNPECTYJPB-UHFFFAOYSA-N
XLogP1.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid
CID 75417912
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylbutan-1-ol
CID 64549119
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
CID 17058365
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719777
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid
CID 82481446
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123003

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid (CID 115127938) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid is CC(C)(NCc1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid?
The InChIKey is WWOXTNPECTYJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,12(15)16)14-8-9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.41, 4 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-ylmethylamino)-2-methylpropanoic acid is sourced from PubChem (CID 115127938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).