(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one

C18H21N3O3 — CID 128966039

IUPAC(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one
SMILESCc1ccc(/C=C/CC(=O)N2C[C@H](O)C[C@@H]2c2nc(C)no2)cc1
InChIInChI=1S/C18H21N3O3/c1-12-6-8-14(9-7-12)4-3-5-17(23)21-11-15(22)10-16(21)18-19-13(2)20-24-18/h3-4,6-9,15-16,22H,5,10-11H2,1-2H3/b4-3+/t15-,16-/m1/s1
InChIKeyFXXSAPTZHGPKTR-OBMMGQTPSA-N
MW327.38 g/mol
LogP2.42
Rot. Bonds4

About (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one

(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one (PubChem CID 128966039) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one
PubChem CID128966039
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one
SMILESCc1ccc(/C=C/CC(=O)N2C[C@H](O)C[C@@H]2c2nc(C)no2)cc1
InChIInChI=1S/C18H21N3O3/c1-12-6-8-14(9-7-12)4-3-5-17(23)21-11-15(22)10-16(21)18-19-13(2)20-24-18/h3-4,6-9,15-16,22H,5,10-11H2,1-2H3/b4-3+/t15-,16-/m1/s1
InChIKeyFXXSAPTZHGPKTR-OBMMGQTPSA-N
XLogP2.42
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one with MolForge

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Related Compounds

1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-indol-1-ylethanone
CID 129004432
1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 129344895
3-(2,4-difluorophenyl)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 128967064
(3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 129325804
2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128997360
1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 128973006
(E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one
CID 128990301
(2S)-2-cyclopropyl-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 129473001
[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone
CID 129325718
1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129004452
(3-chloro-5-fluorophenyl)-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128967890
(3R,5R)-1-[(2,5-dimethylfuran-3-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 128968145

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one?
The IUPAC name of (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one (CID 128966039) is (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one.
What is the SMILES notation for (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one?
The canonical SMILES for (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one is Cc1ccc(/C=C/CC(=O)N2C[C@H](O)C[C@@H]2c2nc(C)no2)cc1.
What is the InChIKey of (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one?
The InChIKey is FXXSAPTZHGPKTR-OBMMGQTPSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-6-8-14(9-7-12)4-3-5-17(23)21-11-15(22)10-16(21)18-19-13(2)20-24-18/h3-4,6-9,15-16,22H,5,10-11H2,1-2H3/b4-3+/t15-,16-/m1/s1.
What are the key properties of (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one?
(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one has a molecular weight of 327.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one is sourced from PubChem (CID 128966039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).