(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone

C21H21N3O2 — CID 124760633

IUPAC(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2C[C@H](c3ccccc3)[C@H](c3ncon3)C2)c1
InChIInChI=1S/C21H21N3O2/c1-14-8-9-15(2)17(10-14)21(25)24-11-18(16-6-4-3-5-7-16)19(12-24)20-22-13-26-23-20/h3-10,13,18-19H,11-12H2,1-2H3/t18-,19-/m1/s1
InChIKeyOHWOSIXQZHQBHT-RTBURBONSA-N
MW347.42 g/mol
LogP3.71
Rot. Bonds3

About (2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone (PubChem CID 124760633) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
PubChem CID124760633
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2C[C@H](c3ccccc3)[C@H](c3ncon3)C2)c1
InChIInChI=1S/C21H21N3O2/c1-14-8-9-15(2)17(10-14)21(25)24-11-18(16-6-4-3-5-7-16)19(12-24)20-22-13-26-23-20/h3-10,13,18-19H,11-12H2,1-2H3/t18-,19-/m1/s1
InChIKeyOHWOSIXQZHQBHT-RTBURBONSA-N
XLogP3.71
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124761202
methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
CID 121019739
(2,3-dichlorophenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 129417298
(5-methylthiophen-2-yl)-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124727923
4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile
CID 129417421
1H-indol-6-yl-[(3S,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124760884
5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 124725323
(2,5-dimethylphenyl)-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 142424231
(1,1-dioxothiolan-3-yl)-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 121181568
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
2-(4-fluorophenyl)sulfanyl-1-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
CID 129417327
2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
CID 129417329

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone (CID 124760633) is (2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone is Cc1ccc(C)c(C(=O)N2C[C@H](c3ccccc3)[C@H](c3ncon3)C2)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone?
The InChIKey is OHWOSIXQZHQBHT-RTBURBONSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-8-9-15(2)17(10-14)21(25)24-11-18(16-6-4-3-5-7-16)19(12-24)20-22-13-26-23-20/h3-10,13,18-19H,11-12H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone?
(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 124760633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).