3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid

C14H19NO3 — CID 116908097

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc2c(c1)CCO2)N(C)C
InChIInChI=1S/C14H19NO3/c1-9(14(16)17)13(15(2)3)11-4-5-12-10(8-11)6-7-18-12/h4-5,8-9,13H,6-7H2,1-3H3,(H,16,17)
InChIKeyACXGXCDRARCGSU-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.94
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid

3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid (PubChem CID 116908097) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid
PubChem CID116908097
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc2c(c1)CCO2)N(C)C
InChIInChI=1S/C14H19NO3/c1-9(14(16)17)13(15(2)3)11-4-5-12-10(8-11)6-7-18-12/h4-5,8-9,13H,6-7H2,1-3H3,(H,16,17)
InChIKeyACXGXCDRARCGSU-UHFFFAOYSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
1-(2,3-dihydro-1-benzofuran-5-yl)-1-methoxy-N,N-dimethylmethanamine
CID 116914533
2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 23335826
2-[2,3-dihydro-1-benzofuran-5-yl(dimethylamino)methyl]butan-1-ol
CID 116913268
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-hydroxybutan-2-yloxy)acetic acid
CID 103377869
2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 116857496
2-[acetyl(ethyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 63702713
2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-N,N-dimethylpropanamide
CID 43778171
2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetamide
CID 62225836
2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]propanamide
CID 43777118
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid (CID 116908097) is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc2c(c1)CCO2)N(C)C.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid?
The InChIKey is ACXGXCDRARCGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(14(16)17)13(15(2)3)11-4-5-12-10(8-11)6-7-18-12/h4-5,8-9,13H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid?
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid is sourced from PubChem (CID 116908097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).