(4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C20H27N3O3 — CID 156611425

IUPAC(4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCOCC1CN(C(=O)c2ccc(C(C)(C)C)cc2)CC1c1nc(C)no1
InChIInChI=1S/C20H27N3O3/c1-13-21-18(26-22-13)17-11-23(10-15(17)12-25-5)19(24)14-6-8-16(9-7-14)20(2,3)4/h6-9,15,17H,10-12H2,1-5H3
InChIKeyNUYARZSYCSHBLL-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.18
Rot. Bonds4

About (4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 156611425) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID156611425
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCOCC1CN(C(=O)c2ccc(C(C)(C)C)cc2)CC1c1nc(C)no1
InChIInChI=1S/C20H27N3O3/c1-13-21-18(26-22-13)17-11-23(10-15(17)12-25-5)19(24)14-6-8-16(9-7-14)20(2,3)4/h6-9,15,17H,10-12H2,1-5H3
InChIKeyNUYARZSYCSHBLL-UHFFFAOYSA-N
XLogP3.18
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 156611425) is (4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is COCC1CN(C(=O)c2ccc(C(C)(C)C)cc2)CC1c1nc(C)no1.
What is the InChIKey of (4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is NUYARZSYCSHBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13-21-18(26-22-13)17-11-23(10-15(17)12-25-5)19(24)14-6-8-16(9-7-14)20(2,3)4/h6-9,15,17H,10-12H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 357.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 156611425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).