methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate

C17H18N2O5 — CID 71851326

IUPACmethyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1Cn1nc(C(C)(C)C)oc1=O
InChIInChI=1S/C17H18N2O5/c1-17(2,3)15-18-19(16(21)24-15)9-11-10-7-5-6-8-12(10)23-13(11)14(20)22-4/h5-8H,9H2,1-4H3
InChIKeyFWIZCIVMAGXCDV-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.71
Rot. Bonds3

About methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate

methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate (PubChem CID 71851326) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate
PubChem CID71851326
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1Cn1nc(C(C)(C)C)oc1=O
InChIInChI=1S/C17H18N2O5/c1-17(2,3)15-18-19(16(21)24-15)9-11-10-7-5-6-8-12(10)23-13(11)14(20)22-4/h5-8H,9H2,1-4H3
InChIKeyFWIZCIVMAGXCDV-UHFFFAOYSA-N
XLogP2.71
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

methyl 3-(2-methoxy-2-oxoethyl)-1-benzofuran-2-carboxylate
CID 10514679
N-tert-butyl-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 8779973
3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 106548427
ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 31806044
3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103266028
5-tert-butyl-3-(2-hydroxyethyl)-1,3,4-oxadiazol-2-one
CID 130992051
ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 9131219
methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate
CID 118450174
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551121
ethyl 3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1-benzofuran-2-carboxylate
CID 47010837
3-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 63573735
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate (CID 71851326) is methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccccc2c1Cn1nc(C(C)(C)C)oc1=O.
What is the InChIKey of methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate?
The InChIKey is FWIZCIVMAGXCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-17(2,3)15-18-19(16(21)24-15)9-11-10-7-5-6-8-12(10)23-13(11)14(20)22-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate?
methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 71851326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).