[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate

C14H18N2O4 — CID 31531901

IUPAC[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)O[C@@H](C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C14H18N2O4/c1-8-10(6-7-18-8)12(17)19-9(2)11-15-13(16-20-11)14(3,4)5/h6-7,9H,1-5H3/t9-/m0/s1
InChIKeyJYFDSLNTHLSTBS-VIFPVBQESA-N
MW278.31 g/mol
LogP3.19
Rot. Bonds3

About [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate

[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate (PubChem CID 31531901) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate
PubChem CID31531901
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)O[C@@H](C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C14H18N2O4/c1-8-10(6-7-18-8)12(17)19-9(2)11-15-13(16-20-11)14(3,4)5/h6-7,9H,1-5H3/t9-/m0/s1
InChIKeyJYFDSLNTHLSTBS-VIFPVBQESA-N
XLogP3.19
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 31437481
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate
CID 55544853
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-methylpropanoate
CID 55553227
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 3,4-dimethoxybenzoate
CID 31437668
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-phenylacetate
CID 55553350
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate
CID 55569608
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate
CID 55999052
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate
CID 55629987
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 31531796
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 51932454
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-(4-methoxyphenyl)acetate
CID 55545052
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 55544383

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate?
The IUPAC name of [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate (CID 31531901) is [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)O[C@@H](C)c1nc(C(C)(C)C)no1.
What is the InChIKey of [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate?
The InChIKey is JYFDSLNTHLSTBS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8-10(6-7-18-8)12(17)19-9(2)11-15-13(16-20-11)14(3,4)5/h6-7,9H,1-5H3/t9-/m0/s1.
What are the key properties of [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate?
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 31531901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).