methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate

C21H19N3O4 — CID 121019739

IUPACmethyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CC(c2ccccc2)C(c2ncon2)C1
InChIInChI=1S/C21H19N3O4/c1-27-21(26)16-10-6-5-9-15(16)20(25)24-11-17(14-7-3-2-4-8-14)18(12-24)19-22-13-28-23-19/h2-10,13,17-18H,11-12H2,1H3
InChIKeyCYKSTLZEUAYUID-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate

methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate (PubChem CID 121019739) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
PubChem CID121019739
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CC(c2ccccc2)C(c2ncon2)C1
InChIInChI=1S/C21H19N3O4/c1-27-21(26)16-10-6-5-9-15(16)20(25)24-11-17(14-7-3-2-4-8-14)18(12-24)19-22-13-28-23-19/h2-10,13,17-18H,11-12H2,1H3
InChIKeyCYKSTLZEUAYUID-UHFFFAOYSA-N
XLogP2.88
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-dichlorophenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 129417298
(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124760633
(5-methyl-1,2-oxazol-3-yl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124761202
(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
(1,1-dioxothiolan-3-yl)-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 121181568
(E)-3-(furan-2-yl)-1-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]prop-2-en-1-one
CID 129447752
2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
CID 129417329
2-(4-fluorophenyl)sulfanyl-1-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
CID 129417327
1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 129417124
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate (CID 121019739) is methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CC(c2ccccc2)C(c2ncon2)C1.
What is the InChIKey of methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate?
The InChIKey is CYKSTLZEUAYUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-27-21(26)16-10-6-5-9-15(16)20(25)24-11-17(14-7-3-2-4-8-14)18(12-24)19-22-13-28-23-19/h2-10,13,17-18H,11-12H2,1H3.
What are the key properties of methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate?
methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 121019739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).