methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate

C12H13NO4 — CID 49192128

IUPACmethyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate
SMILESCOC(=O)CNC(=O)c1ccc2c(c1)COC2
InChIInChI=1S/C12H13NO4/c1-16-11(14)5-13-12(15)8-2-3-9-6-17-7-10(9)4-8/h2-4H,5-7H2,1H3,(H,13,15)
InChIKeyYXPAWZDLKYXHCG-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.62
Rot. Bonds3

About methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate

methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate (PubChem CID 49192128) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate
PubChem CID49192128
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate
SMILESCOC(=O)CNC(=O)c1ccc2c(c1)COC2
InChIInChI=1S/C12H13NO4/c1-16-11(14)5-13-12(15)8-2-3-9-6-17-7-10(9)4-8/h2-4H,5-7H2,1H3,(H,13,15)
InChIKeyYXPAWZDLKYXHCG-UHFFFAOYSA-N
XLogP0.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103958226
N-(2-amino-2-ethylbutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 81484647
N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63744532
N-[2-(propan-2-ylamino)ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63743519
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 103843199
N-prop-2-enyl-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49192019
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
N-[2-(aminomethyl)-2-ethylbutyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 106249948
N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 106846002
N-(3-amino-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63732267
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid
CID 65261387

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate?
The IUPAC name of methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate (CID 49192128) is methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate.
What is the SMILES notation for methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate?
The canonical SMILES for methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate is COC(=O)CNC(=O)c1ccc2c(c1)COC2.
What is the InChIKey of methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate?
The InChIKey is YXPAWZDLKYXHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-11(14)5-13-12(15)8-2-3-9-6-17-7-10(9)4-8/h2-4H,5-7H2,1H3,(H,13,15).
What are the key properties of methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate?
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate has a molecular weight of 235.24 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate is sourced from PubChem (CID 49192128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).