2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid

C13H15NO4 — CID 55098742

IUPAC2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1Cc2ccccc2O1
InChIInChI=1S/C13H15NO4/c1-8(13(16)17)14(2)12(15)11-7-9-5-3-4-6-10(9)18-11/h3-6,8,11H,7H2,1-2H3,(H,16,17)
InChIKeyKWAONKCMTMFWLQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.92
Rot. Bonds3

About 2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid

2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid (PubChem CID 55098742) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid
PubChem CID55098742
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1Cc2ccccc2O1
InChIInChI=1S/C13H15NO4/c1-8(13(16)17)14(2)12(15)11-7-9-5-3-4-6-10(9)18-11/h3-6,8,11H,7H2,1-2H3,(H,16,17)
InChIKeyKWAONKCMTMFWLQ-UHFFFAOYSA-N
XLogP0.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-(1-phenylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51232488
(2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid
CID 70369471
2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 55123678
2-[2,3-dihydro-1-benzofuran-2-carbonyl(propan-2-yl)amino]acetic acid
CID 60831340
(2R)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 25354183
(2R)-N-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51932993
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37494142
N-butyl-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698834
N-benzyl-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698818
N-methyl-1-oxo-N-(1-phenylethyl)-3,4-dihydroisochromene-3-carboxamide
CID 51188217
N-methyl-N-(4-oxocyclohexyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 79120299
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid?
The IUPAC name of 2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid (CID 55098742) is 2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid is CC(C(=O)O)N(C)C(=O)C1Cc2ccccc2O1.
What is the InChIKey of 2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid?
The InChIKey is KWAONKCMTMFWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(13(16)17)14(2)12(15)11-7-9-5-3-4-6-10(9)18-11/h3-6,8,11H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid?
2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 55098742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).