methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate

C13H13NO4 — CID 162368634

IUPACmethyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(CNC(C)=O)oc2ccccc12
InChIInChI=1S/C13H13NO4/c1-8(15)14-7-11-12(13(16)17-2)9-5-3-4-6-10(9)18-11/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeySCAJTMDMSSXHKJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.86
Rot. Bonds3

About methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate

methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate (PubChem CID 162368634) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate
PubChem CID162368634
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(CNC(C)=O)oc2ccccc12
InChIInChI=1S/C13H13NO4/c1-8(15)14-7-11-12(13(16)17-2)9-5-3-4-6-10(9)18-11/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeySCAJTMDMSSXHKJ-UHFFFAOYSA-N
XLogP1.86
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
methyl 2-(carbamoylamino)-1-benzofuran-3-carboxylate
CID 122490038
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
2-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103264532
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
dimethyl dibenzofuran-1,2-dicarboxylate
CID 18366725
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-(2-methoxyethylamino)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide;hydrochloride
CID 119789587
2-amino-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 83620719
2-(cyclopropylmethylamino)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide;hydrochloride
CID 119789569
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
1-(2-benzyl-1-benzofuran-3-yl)ethanone
CID 13024727

Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate (CID 162368634) is methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate is COC(=O)c1c(CNC(C)=O)oc2ccccc12.
What is the InChIKey of methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate?
The InChIKey is SCAJTMDMSSXHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)14-7-11-12(13(16)17-2)9-5-3-4-6-10(9)18-11/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate?
methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetamidomethyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 162368634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).