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

C20H25N3O3 — CID 110203063

IUPAC1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1C[C@@H](CO)[C@H](c2nc(C3CC3)no2)C1
InChIInChI=1S/C20H25N3O3/c24-13-16-11-23(18(25)8-4-7-14-5-2-1-3-6-14)12-17(16)20-21-19(22-26-20)15-9-10-15/h1-3,5-6,15-17,24H,4,7-13H2/t16-,17+/m0/s1
InChIKeyISSWFDARGLRYTN-DLBZAZTESA-N
MW355.44 g/mol
LogP2.50
Rot. Bonds7

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

1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 110203063) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID110203063
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1C[C@@H](CO)[C@H](c2nc(C3CC3)no2)C1
InChIInChI=1S/C20H25N3O3/c24-13-16-11-23(18(25)8-4-7-14-5-2-1-3-6-14)12-17(16)20-21-19(22-26-20)15-9-10-15/h1-3,5-6,15-17,24H,4,7-13H2/t16-,17+/m0/s1
InChIKeyISSWFDARGLRYTN-DLBZAZTESA-N
XLogP2.50
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71686901
1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 110202971
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 72940228
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 90564568
1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
CID 110203015
N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide
CID 171142649
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-[(3R)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 99992695
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 171143577
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 110203063) is 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1C[C@@H](CO)[C@H](c2nc(C3CC3)no2)C1.
What is the InChIKey of 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is ISSWFDARGLRYTN-DLBZAZTESA-N. The full InChI is InChI=1S/C20H25N3O3/c24-13-16-11-23(18(25)8-4-7-14-5-2-1-3-6-14)12-17(16)20-21-19(22-26-20)15-9-10-15/h1-3,5-6,15-17,24H,4,7-13H2/t16-,17+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 355.44 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 110203063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).