2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone

C17H21N3O4 — CID 128998715

IUPAC2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
SMILESCOC(C(=O)N1C[C@H](OC)C[C@@H]1c1nc(C)no1)c1ccccc1
InChIInChI=1S/C17H21N3O4/c1-11-18-16(24-19-11)14-9-13(22-2)10-20(14)17(21)15(23-3)12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14-,15?/m1/s1
InChIKeyBUXVHOGABWPVCE-GRKKQISMSA-N
MW331.37 g/mol
LogP2.05
Rot. Bonds5

About 2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone

2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 128998715) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
PubChem CID128998715
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
SMILESCOC(C(=O)N1C[C@H](OC)C[C@@H]1c1nc(C)no1)c1ccccc1
InChIInChI=1S/C17H21N3O4/c1-11-18-16(24-19-11)14-9-13(22-2)10-20(14)17(21)15(23-3)12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14-,15?/m1/s1
InChIKeyBUXVHOGABWPVCE-GRKKQISMSA-N
XLogP2.05
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 100629190
(2R)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 129326408
2-[benzyl(methyl)amino]-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 129004728
[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129325597
(2S)-2-cyclopropyl-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 129473001
1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 128973006
1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methyl-2-thiophen-2-ylpropan-1-one
CID 129004741
(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1R)-1-pyridin-4-ylpropyl]pyrrolidine-1-carboxamide
CID 124624159
N-benzyl-2-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide
CID 128997406
[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(2-propyl-1H-pyrrol-3-yl)methanone
CID 154760749
[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropyl]methanone
CID 129400417
(2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol
CID 129336869

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone (CID 128998715) is 2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone is COC(C(=O)N1C[C@H](OC)C[C@@H]1c1nc(C)no1)c1ccccc1.
What is the InChIKey of 2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is BUXVHOGABWPVCE-GRKKQISMSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-18-16(24-19-11)14-9-13(22-2)10-20(14)17(21)15(23-3)12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14-,15?/m1/s1.
What are the key properties of 2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone?
2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 331.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 128998715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).