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

C17H21N3O3 — CID 100629190

IUPAC(2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one
SMILESCO[C@H]1C[C@H](c2nc(C)no2)N(C(=O)[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C17H21N3O3/c1-11(13-7-5-4-6-8-13)17(21)20-10-14(22-3)9-15(20)16-18-12(2)19-23-16/h4-8,11,14-15H,9-10H2,1-3H3/t11-,14-,15+/m0/s1
InChIKeyRWBORTIZQAMRHN-TUKIKUTGSA-N
MW315.37 g/mol
LogP2.47
Rot. Bonds4

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

(2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one (PubChem CID 100629190) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one
PubChem CID100629190
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one
SMILESCO[C@H]1C[C@H](c2nc(C)no2)N(C(=O)[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C17H21N3O3/c1-11(13-7-5-4-6-8-13)17(21)20-10-14(22-3)9-15(20)16-18-12(2)19-23-16/h4-8,11,14-15H,9-10H2,1-3H3/t11-,14-,15+/m0/s1
InChIKeyRWBORTIZQAMRHN-TUKIKUTGSA-N
XLogP2.47
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 128998715
(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
[3-[(2S)-butan-2-yl]-1,2-oxazol-5-yl]-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129400410
(2R,4S)-N-[(1R,3S,4R)-3,4-dimethylcyclohexyl]-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 129429601
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one (CID 100629190) is (2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one is CO[C@H]1C[C@H](c2nc(C)no2)N(C(=O)[C@@H](C)c2ccccc2)C1.
What is the InChIKey of (2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one?
The InChIKey is RWBORTIZQAMRHN-TUKIKUTGSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(13-7-5-4-6-8-13)17(21)20-10-14(22-3)9-15(20)16-18-12(2)19-23-16/h4-8,11,14-15H,9-10H2,1-3H3/t11-,14-,15+/m0/s1.
What are the key properties of (2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one?
(2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one has a molecular weight of 315.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 100629190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).