3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole

C14H14N2O4 — CID 97330359

IUPAC3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
SMILESc1ccc2c(c1)OC[C@H](c1noc([C@@H]3CCOC3)n1)O2
InChIInChI=1S/C14H14N2O4/c1-2-4-11-10(3-1)18-8-12(19-11)13-15-14(20-16-13)9-5-6-17-7-9/h1-4,9,12H,5-8H2/t9-,12-/m1/s1
InChIKeyFFJABLKYMQUVKP-BXKDBHETSA-N
MW274.28 g/mol
LogP2.09
Rot. Bonds2

About 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole (PubChem CID 97330359) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
PubChem CID97330359
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
SMILESc1ccc2c(c1)OC[C@H](c1noc([C@@H]3CCOC3)n1)O2
InChIInChI=1S/C14H14N2O4/c1-2-4-11-10(3-1)18-8-12(19-11)13-15-14(20-16-13)9-5-6-17-7-9/h1-4,9,12H,5-8H2/t9-,12-/m1/s1
InChIKeyFFJABLKYMQUVKP-BXKDBHETSA-N
XLogP2.09
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole
CID 129489389
3-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]morpholine
CID 103971723
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191926
4-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,5-triazin-2-amine
CID 65356241
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916956
5-(oxolan-3-yl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 63015557
5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
CID 65353525
N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
CID 65351587
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81164247
(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915342
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65351994
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65352142

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole (CID 97330359) is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole is c1ccc2c(c1)OC[C@H](c1noc([C@@H]3CCOC3)n1)O2.
What is the InChIKey of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole?
The InChIKey is FFJABLKYMQUVKP-BXKDBHETSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-4-11-10(3-1)18-8-12(19-11)13-15-14(20-16-13)9-5-6-17-7-9/h1-4,9,12H,5-8H2/t9-,12-/m1/s1.
What are the key properties of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole?
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole has a molecular weight of 274.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 97330359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).