1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one

C13H21N3O3 — CID 110202971

IUPAC1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1C[C@@H](CO)[C@H](c2nc(C)no2)C1
InChIInChI=1S/C13H21N3O3/c1-3-4-5-12(18)16-6-10(8-17)11(7-16)13-14-9(2)15-19-13/h10-11,17H,3-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyNEUHAVIDBGXCOY-WDEREUQCSA-N
MW267.33 g/mol
LogP1.10
Rot. Bonds5

About 1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one

1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 110202971) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
PubChem CID110202971
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1C[C@@H](CO)[C@H](c2nc(C)no2)C1
InChIInChI=1S/C13H21N3O3/c1-3-4-5-12(18)16-6-10(8-17)11(7-16)13-14-9(2)15-19-13/h10-11,17H,3-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyNEUHAVIDBGXCOY-WDEREUQCSA-N
XLogP1.10
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110203009
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]pentan-1-one
CID 71836225
1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 110202926
1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 110203063
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 155982970
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 118588542
[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol;hydrochloride
CID 171149986
1-(3-hydroxyazetidin-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71853002
[(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol
CID 110202980
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120747963
[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 110202984
(4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 156611425

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one (CID 110202971) is 1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one is CCCCC(=O)N1C[C@@H](CO)[C@H](c2nc(C)no2)C1.
What is the InChIKey of 1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is NEUHAVIDBGXCOY-WDEREUQCSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-4-5-12(18)16-6-10(8-17)11(7-16)13-14-9(2)15-19-13/h10-11,17H,3-8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one?
1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 267.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 110202971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).