(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C21H21N3O2 — CID 125127342

IUPAC(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccccc3)no2)cc1C
InChIInChI=1S/C21H21N3O2/c1-14-10-11-17(13-15(14)2)21(25)24-12-6-9-18(24)20-22-19(23-26-20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3/t18-/m1/s1
InChIKeyMKCMDBUCEHRWRY-GOSISDBHSA-N
MW347.42 g/mol
LogP4.33
Rot. Bonds3

About (3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 125127342) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID125127342
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccccc3)no2)cc1C
InChIInChI=1S/C21H21N3O2/c1-14-10-11-17(13-15(14)2)21(25)24-12-6-9-18(24)20-22-19(23-26-20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3/t18-/m1/s1
InChIKeyMKCMDBUCEHRWRY-GOSISDBHSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7297384
(3-chlorophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7225630
(4-methoxyphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813074
(4-fluorophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813072
[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-quinoxalin-6-ylmethanone
CID 96575674
(4-ethylphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813101
[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91888691
(6-methyl-3-pyridinyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 95286685
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 42765232
(5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 120630504
(3-chlorophenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 42760612
(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 125127342) is (3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccccc3)no2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is MKCMDBUCEHRWRY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-10-11-17(13-15(14)2)21(25)24-12-6-9-18(24)20-22-19(23-26-20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3/t18-/m1/s1.
What are the key properties of (3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125127342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).