5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C15H19N3O4 — CID 68539151

IUPAC5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2nc([C@@H]3CCCN3)no2)cc1OC
InChIInChI=1S/C15H19N3O4/c1-19-12-6-5-10(8-13(12)20-2)21-9-14-17-15(18-22-14)11-4-3-7-16-11/h5-6,8,11,16H,3-4,7,9H2,1-2H3/t11-/m0/s1
InChIKeyUFAIGACRSUKRRD-NSHDSACASA-N
MW305.33 g/mol
LogP2.09
Rot. Bonds6

About 5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 68539151) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID68539151
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2nc([C@@H]3CCCN3)no2)cc1OC
InChIInChI=1S/C15H19N3O4/c1-19-12-6-5-10(8-13(12)20-2)21-9-14-17-15(18-22-14)11-4-3-7-16-11/h5-6,8,11,16H,3-4,7,9H2,1-2H3/t11-/m0/s1
InChIKeyUFAIGACRSUKRRD-NSHDSACASA-N
XLogP2.09
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 68539151) is 5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is COc1ccc(OCc2nc([C@@H]3CCCN3)no2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is UFAIGACRSUKRRD-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O4/c1-19-12-6-5-10(8-13(12)20-2)21-9-14-17-15(18-22-14)11-4-3-7-16-11/h5-6,8,11,16H,3-4,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 305.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 68539151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).