tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate

C15H16O4 — CID 22925275

IUPACtert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1coc2ccccc12
InChIInChI=1S/C15H16O4/c1-15(2,3)19-14(17)8-12(16)11-9-18-13-7-5-4-6-10(11)13/h4-7,9H,8H2,1-3H3
InChIKeyNUBDKSBIYXTTCT-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate

tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate (PubChem CID 22925275) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate
PubChem CID22925275
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nametert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1coc2ccccc12
InChIInChI=1S/C15H16O4/c1-15(2,3)19-14(17)8-12(16)11-9-18-13-7-5-4-6-10(11)13/h4-7,9H,8H2,1-3H3
InChIKeyNUBDKSBIYXTTCT-UHFFFAOYSA-N
XLogP3.35
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate
CID 83224735
CID 89242212
CID 89242212
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2-amino-1-(1-benzofuran-3-yl)-2-methylpropan-1-one
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1-(1-benzofuran-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799431
tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate
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tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate
CID 140937790
1-(1-benzofuran-3-yl)-2-(2-methoxyphenoxy)ethanone
CID 43612267
2-[[2-(1-benzofuran-3-yl)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 62030499
1-(1-benzofuran-3-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43794594
4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one
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N-(3-hydroxy-2-methylbutan-2-yl)-1-benzofuran-3-carboxamide
CID 115884333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate (CID 22925275) is tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1coc2ccccc12.
What is the InChIKey of tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate?
The InChIKey is NUBDKSBIYXTTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-15(2,3)19-14(17)8-12(16)11-9-18-13-7-5-4-6-10(11)13/h4-7,9H,8H2,1-3H3.
What are the key properties of tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate?
tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate has a molecular weight of 260.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate is sourced from PubChem (CID 22925275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).