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

C21H21N3O2 — CID 129417393

IUPAC[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone
SMILESCc1noc([C@@H]2CN(C(=O)c3ccccc3C)C[C@@H]2c2ccccc2)n1
InChIInChI=1S/C21H21N3O2/c1-14-8-6-7-11-17(14)21(25)24-12-18(16-9-4-3-5-10-16)19(13-24)20-22-15(2)23-26-20/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyOHBWSAINBUGRLZ-RTBURBONSA-N
MW347.42 g/mol
LogP3.71
Rot. Bonds3

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

[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone (PubChem CID 129417393) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone
PubChem CID129417393
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone
SMILESCc1noc([C@@H]2CN(C(=O)c3ccccc3C)C[C@@H]2c2ccccc2)n1
InChIInChI=1S/C21H21N3O2/c1-14-8-6-7-11-17(14)21(25)24-12-18(16-9-4-3-5-10-16)19(13-24)20-22-15(2)23-26-20/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyOHBWSAINBUGRLZ-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

[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129416756
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 129417214
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 129418052
[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 129418054
(4-methoxyphenyl)-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 87051849
(4-methoxyphenyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 156601842
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124856033
(3-methoxy-1-methylpyrazol-4-yl)-[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 129417679
[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 129417122
methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
CID 100756690
1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 91818932
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 124854834

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone (CID 129417393) is [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone is Cc1noc([C@@H]2CN(C(=O)c3ccccc3C)C[C@@H]2c2ccccc2)n1.
What is the InChIKey of [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is OHBWSAINBUGRLZ-RTBURBONSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-8-6-7-11-17(14)21(25)24-12-18(16-9-4-3-5-10-16)19(13-24)20-22-15(2)23-26-20/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone?
[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)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 [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 129417393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).