5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C19H27N3O — CID 47053974

IUPAC5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CN2CCCC2CCc2ccccc2)no1
InChIInChI=1S/C19H27N3O/c1-19(2,3)18-20-17(21-23-18)14-22-13-7-10-16(22)12-11-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyHNRVVLJGEPRWRH-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.96
Rot. Bonds5

About 5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 47053974) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID47053974
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CN2CCCC2CCc2ccccc2)no1
InChIInChI=1S/C19H27N3O/c1-19(2,3)18-20-17(21-23-18)14-22-13-7-10-16(22)12-11-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyHNRVVLJGEPRWRH-UHFFFAOYSA-N
XLogP3.96
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 47053974) is 5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is CC(C)(C)c1nc(CN2CCCC2CCc2ccccc2)no1.
What is the InChIKey of 5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is HNRVVLJGEPRWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-19(2,3)18-20-17(21-23-18)14-22-13-7-10-16(22)12-11-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 313.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47053974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).