1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone

C17H21N3O3 — CID 128994638

IUPAC1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](O)C[C@@H]1c1nc(CCCc2ccccc2)no1
InChIInChI=1S/C17H21N3O3/c1-12(21)20-11-14(22)10-15(20)17-18-16(19-23-17)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-15,22H,5,8-11H2,1H3/t14-,15+/m0/s1
InChIKeyVAOGIWOEZBYHSW-LSDHHAIUSA-N
MW315.37 g/mol
LogP1.90
Rot. Bonds5

About 1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone

1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 128994638) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID128994638
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](O)C[C@@H]1c1nc(CCCc2ccccc2)no1
InChIInChI=1S/C17H21N3O3/c1-12(21)20-11-14(22)10-15(20)17-18-16(19-23-17)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-15,22H,5,8-11H2,1H3/t14-,15+/m0/s1
InChIKeyVAOGIWOEZBYHSW-LSDHHAIUSA-N
XLogP1.90
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide
CID 177345116
[6-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 177345130
1-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 166545183
(3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 166545158
N-benzyl-6-[(2R,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methylnaphthalene-2-carboxamide
CID 177345113
1-[4-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-hydroxypyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 74506963
[2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 177345027
[4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 177345064
5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole
CID 166545147
2-methylpropyl (2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545124
5-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole
CID 167278040
1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one
CID 56728305

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone (CID 128994638) is 1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](O)C[C@@H]1c1nc(CCCc2ccccc2)no1.
What is the InChIKey of 1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is VAOGIWOEZBYHSW-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12(21)20-11-14(22)10-15(20)17-18-16(19-23-17)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-15,22H,5,8-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 315.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128994638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).