1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

C22H30N4O2 — CID 98791830

IUPAC1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1[C@H](C)c1nc(-c2ccccc2C)no1
InChIInChI=1S/C22H30N4O2/c1-4-20(27)26-14-8-12-19(26)18-11-7-13-25(18)16(3)22-23-21(24-28-22)17-10-6-5-9-15(17)2/h5-6,9-10,16,18-19H,4,7-8,11-14H2,1-3H3/t16-,18+,19-/m1/s1
InChIKeyVVTJLUYIGMNWRI-NZSAHSFTSA-N
MW382.51 g/mol
LogP3.97
Rot. Bonds5

About 1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 98791830) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID98791830
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1[C@H](C)c1nc(-c2ccccc2C)no1
InChIInChI=1S/C22H30N4O2/c1-4-20(27)26-14-8-12-19(26)18-11-7-13-25(18)16(3)22-23-21(24-28-22)17-10-6-5-9-15(17)2/h5-6,9-10,16,18-19H,4,7-8,11-14H2,1-3H3/t16-,18+,19-/m1/s1
InChIKeyVVTJLUYIGMNWRI-NZSAHSFTSA-N
XLogP3.97
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
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ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481020
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CID 95116643
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CID 95116644
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 90642052
N-butan-2-yl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929446
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 110629035
(2R)-2-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylbutanamide
CID 97095296
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347498
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520
5-(diethoxymethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 98791830) is 1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1[C@H](C)c1nc(-c2ccccc2C)no1.
What is the InChIKey of 1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is VVTJLUYIGMNWRI-NZSAHSFTSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-4-20(27)26-14-8-12-19(26)18-11-7-13-25(18)16(3)22-23-21(24-28-22)17-10-6-5-9-15(17)2/h5-6,9-10,16,18-19H,4,7-8,11-14H2,1-3H3/t16-,18+,19-/m1/s1.
What are the key properties of 1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 382.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2S)-1-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 98791830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).