2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid

C14H15NO5 — CID 103245339

IUPAC2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCOC(=O)C(C)NCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C14H15NO5/c1-8(14(18)19-2)15-7-11-12(13(16)17)9-5-3-4-6-10(9)20-11/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyQLUNOKHQLXREOC-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.78
Rot. Bonds5

About 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid

2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103245339) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103245339
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCOC(=O)C(C)NCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C14H15NO5/c1-8(14(18)19-2)15-7-11-12(13(16)17)9-5-3-4-6-10(9)20-11/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyQLUNOKHQLXREOC-UHFFFAOYSA-N
XLogP1.78
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid with MolForge

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Related Compounds

2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-[(1-methylsulfanylpropan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103266113
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103264532
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244121
2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 106238438
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-[(morpholin-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103261059

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid (CID 103245339) is 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid is COC(=O)C(C)NCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is QLUNOKHQLXREOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8(14(18)19-2)15-7-11-12(13(16)17)9-5-3-4-6-10(9)20-11/h3-6,8,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103245339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).