(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C20H18N4O4 — CID 7297384

IUPAC(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O4/c1-13-9-10-15(12-17(13)24(26)27)20(25)23-11-5-8-16(23)19-21-18(22-28-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11H2,1H3/t16-/m0/s1
InChIKeyBFASQHRDACXLTR-INIZCTEOSA-N
MW378.39 g/mol
LogP3.93
Rot. Bonds4

About (4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 7297384) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID7297384
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O4/c1-13-9-10-15(12-17(13)24(26)27)20(25)23-11-5-8-16(23)19-21-18(22-28-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11H2,1H3/t16-/m0/s1
InChIKeyBFASQHRDACXLTR-INIZCTEOSA-N
XLogP3.93
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7295782
(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564135
(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125127342
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 90564523
(3-nitrophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7415815
(4-methoxyphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813074
(3-chlorophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7225630
(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
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 42765232

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 7297384) is (4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BFASQHRDACXLTR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-13-9-10-15(12-17(13)24(26)27)20(25)23-11-5-8-16(23)19-21-18(22-28-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11H2,1H3/t16-/m0/s1.
What are the key properties of (4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 378.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 7297384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).