[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H25N3O6 — CID 8948985

IUPAC[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1cc(-c2nnc(COC(=O)CCCNC(=O)OC(C)(C)C)o2)c(C)o1
InChIInChI=1S/C18H25N3O6/c1-11-9-13(12(2)25-11)16-21-20-14(26-16)10-24-15(22)7-6-8-19-17(23)27-18(3,4)5/h9H,6-8,10H2,1-5H3,(H,19,23)
InChIKeyORPNVEBEOMXREB-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.29
Rot. Bonds7

About [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8948985) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8948985
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1cc(-c2nnc(COC(=O)CCCNC(=O)OC(C)(C)C)o2)c(C)o1
InChIInChI=1S/C18H25N3O6/c1-11-9-13(12(2)25-11)16-21-20-14(26-16)10-24-15(22)7-6-8-19-17(23)27-18(3,4)5/h9H,6-8,10H2,1-5H3,(H,19,23)
InChIKeyORPNVEBEOMXREB-UHFFFAOYSA-N
XLogP3.29
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate
CID 9387086
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948659
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948397
[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629902
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947660
(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948709
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949232
(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
tert-butyl N-[4-[(5-methylfuran-2-yl)methylamino]-4-oxobutyl]carbamate
CID 62525074
3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 24791038
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8948985) is [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1cc(-c2nnc(COC(=O)CCCNC(=O)OC(C)(C)C)o2)c(C)o1.
What is the InChIKey of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ORPNVEBEOMXREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-11-9-13(12(2)25-11)16-21-20-14(26-16)10-24-15(22)7-6-8-19-17(23)27-18(3,4)5/h9H,6-8,10H2,1-5H3,(H,19,23).
What are the key properties of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 379.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8948985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).