5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole

C20H27N3O3 — CID 167761753

IUPAC5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole
SMILESCOCC1(c2nc(C3(c4ccc(C)cc4)CCOCC3)no2)CCNC1
InChIInChI=1S/C20H27N3O3/c1-15-3-5-16(6-4-15)20(8-11-25-12-9-20)17-22-18(26-23-17)19(14-24-2)7-10-21-13-19/h3-6,21H,7-14H2,1-2H3
InChIKeyVYDOGHAEEUQHGU-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.35
Rot. Bonds5

About 5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole

5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole (PubChem CID 167761753) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole
PubChem CID167761753
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole
SMILESCOCC1(c2nc(C3(c4ccc(C)cc4)CCOCC3)no2)CCNC1
InChIInChI=1S/C20H27N3O3/c1-15-3-5-16(6-4-15)20(8-11-25-12-9-20)17-22-18(26-23-17)19(14-24-2)7-10-21-13-19/h3-6,21H,7-14H2,1-2H3
InChIKeyVYDOGHAEEUQHGU-UHFFFAOYSA-N
XLogP2.35
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole (CID 167761753) is 5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole is COCC1(c2nc(C3(c4ccc(C)cc4)CCOCC3)no2)CCNC1.
What is the InChIKey of 5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole?
The InChIKey is VYDOGHAEEUQHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15-3-5-16(6-4-15)20(8-11-25-12-9-20)17-22-18(26-23-17)19(14-24-2)7-10-21-13-19/h3-6,21H,7-14H2,1-2H3.
What are the key properties of 5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole?
5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole has a molecular weight of 357.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)pyrrolidin-3-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 167761753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).