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

C13H15NO4 — CID 61261538

IUPAC2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C13H15NO4/c1-13(2,12(16)17)14-11(15)9-3-4-10-8(7-9)5-6-18-10/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPCXJXQSWVDHDPM-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.21
Rot. Bonds3

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

2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid (PubChem CID 61261538) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid
PubChem CID61261538
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C13H15NO4/c1-13(2,12(16)17)14-11(15)9-3-4-10-8(7-9)5-6-18-10/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPCXJXQSWVDHDPM-UHFFFAOYSA-N
XLogP1.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
N-(1-hydroxy-3-methylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103946095
N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62199395
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
CID 43160515
N-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 64992032
1-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxy-2-methylpropan-1-one
CID 103446306
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 113295192
N-(2-methylprop-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114618555
N-cyclopropyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 71942700
(4-tert-butylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160544
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103839805
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46581242

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid (CID 61261538) is 2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid is CC(C)(NC(=O)c1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid?
The InChIKey is PCXJXQSWVDHDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2,12(16)17)14-11(15)9-3-4-10-8(7-9)5-6-18-10/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid?
2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 61261538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).