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

C16H26N4O2 — CID 95978540

IUPAC4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCc1noc(CCCC(=O)N2CCC[C@H]2[C@H]2CCCN2C)n1
InChIInChI=1S/C16H26N4O2/c1-12-17-15(22-18-12)8-3-9-16(21)20-11-5-7-14(20)13-6-4-10-19(13)2/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyNHGBMOFJYKVZLE-KGLIPLIRSA-N
MW306.41 g/mol
LogP1.79
Rot. Bonds5

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

4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 95978540) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID95978540
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCc1noc(CCCC(=O)N2CCC[C@H]2[C@H]2CCCN2C)n1
InChIInChI=1S/C16H26N4O2/c1-12-17-15(22-18-12)8-3-9-16(21)20-11-5-7-14(20)13-6-4-10-19(13)2/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyNHGBMOFJYKVZLE-KGLIPLIRSA-N
XLogP1.79
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]butan-1-one
CID 94112164
1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71895509
1-[(3S)-3-methylmorpholin-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 94111474
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 86823272
4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95342525
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124691824
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124696417
1-(3-hydroxyazetidin-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71853002
4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95303189
(2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124696269
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 94174272
3-methoxy-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 98758074

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (CID 95978540) is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one is Cc1noc(CCCC(=O)N2CCC[C@H]2[C@H]2CCCN2C)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is NHGBMOFJYKVZLE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-17-15(22-18-12)8-3-9-16(21)20-11-5-7-14(20)13-6-4-10-19(13)2/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 306.41 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95978540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).