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

C17H23N3O4 — CID 129336869

IUPAC(2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol
SMILESCO[C@@H]1C[C@H](c2nc(C)no2)N(C[C@H](O)COc2ccccc2)C1
InChIInChI=1S/C17H23N3O4/c1-12-18-17(24-19-12)16-8-15(22-2)10-20(16)9-13(21)11-23-14-6-4-3-5-7-14/h3-7,13,15-16,21H,8-11H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyRIYSSXVSYDRSNL-NUEKZKHPSA-N
MW333.39 g/mol
LogP1.58
Rot. Bonds7

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

(2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol (PubChem CID 129336869) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol
PubChem CID129336869
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol
SMILESCO[C@@H]1C[C@H](c2nc(C)no2)N(C[C@H](O)COc2ccccc2)C1
InChIInChI=1S/C17H23N3O4/c1-12-18-17(24-19-12)16-8-15(22-2)10-20(16)9-13(21)11-23-14-6-4-3-5-7-14/h3-7,13,15-16,21H,8-11H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyRIYSSXVSYDRSNL-NUEKZKHPSA-N
XLogP1.58
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol (CID 129336869) is (2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol is CO[C@@H]1C[C@H](c2nc(C)no2)N(C[C@H](O)COc2ccccc2)C1.
What is the InChIKey of (2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol?
The InChIKey is RIYSSXVSYDRSNL-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12-18-17(24-19-12)16-8-15(22-2)10-20(16)9-13(21)11-23-14-6-4-3-5-7-14/h3-7,13,15-16,21H,8-11H2,1-2H3/t13-,15+,16+/m0/s1.
What are the key properties of (2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol?
(2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol has a molecular weight of 333.39 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 129336869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).