methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate

C13H13NO5 — CID 43405796

IUPACmethyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H13NO5/c1-18-13(17)9(7-15)14-12(16)11-6-8-4-2-3-5-10(8)19-11/h2-6,9,15H,7H2,1H3,(H,14,16)
InChIKeyHTEFIKJRKKLCNV-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.70
Rot. Bonds4

About methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate

methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate (PubChem CID 43405796) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
PubChem CID43405796
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namemethyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H13NO5/c1-18-13(17)9(7-15)14-12(16)11-6-8-4-2-3-5-10(8)19-11/h2-6,9,15H,7H2,1H3,(H,14,16)
InChIKeyHTEFIKJRKKLCNV-UHFFFAOYSA-N
XLogP0.70
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
CID 86655478
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
N-(1-hydroxy-4-methylpentan-3-yl)-1-benzofuran-2-carboxamide
CID 103751093
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
N-(4-aminopentan-2-yl)-1-benzofuran-2-carboxamide
CID 113376830
N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 39358745
N-benzhydryl-1-benzofuran-2-carboxamide
CID 880613
N-(1-cyanoethyl)-1-benzofuran-2-carboxamide
CID 61119262
N-(4-hydroxy-2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 115869996
N-(1-cyano-2-methylpropyl)-1-benzofuran-2-carboxamide
CID 63941032

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate?
The IUPAC name of methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate (CID 43405796) is methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate?
The InChIKey is HTEFIKJRKKLCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-18-13(17)9(7-15)14-12(16)11-6-8-4-2-3-5-10(8)19-11/h2-6,9,15H,7H2,1H3,(H,14,16).
What are the key properties of methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate?
methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate has a molecular weight of 263.25 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate is sourced from PubChem (CID 43405796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).