5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

C18H21N3O3 — CID 71928467

IUPAC5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESc1cc(CN2CCCC2c2noc(C3CC3)n2)c2c(c1)OCCO2
InChIInChI=1S/C18H21N3O3/c1-3-13(16-15(5-1)22-9-10-23-16)11-21-8-2-4-14(21)17-19-18(24-20-17)12-6-7-12/h1,3,5,12,14H,2,4,6-11H2
InChIKeyWUHJMBJCDNZDDX-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.06
Rot. Bonds4

About 5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 71928467) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID71928467
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESc1cc(CN2CCCC2c2noc(C3CC3)n2)c2c(c1)OCCO2
InChIInChI=1S/C18H21N3O3/c1-3-13(16-15(5-1)22-9-10-23-16)11-21-8-2-4-14(21)17-19-18(24-20-17)12-6-7-12/h1,3,5,12,14H,2,4,6-11H2
InChIKeyWUHJMBJCDNZDDX-UHFFFAOYSA-N
XLogP3.06
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 71928467) is 5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is c1cc(CN2CCCC2c2noc(C3CC3)n2)c2c(c1)OCCO2.
What is the InChIKey of 5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is WUHJMBJCDNZDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-13(16-15(5-1)22-9-10-23-16)11-21-8-2-4-14(21)17-19-18(24-20-17)12-6-7-12/h1,3,5,12,14H,2,4,6-11H2.
What are the key properties of 5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 327.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 71928467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).