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

C19H15ClN4O4 — CID 7295782

IUPAC(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC[C@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C19H15ClN4O4/c20-14-9-8-13(11-16(14)24(26)27)19(25)23-10-4-7-15(23)18-21-17(22-28-18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,15H,4,7,10H2/t15-/m0/s1
InChIKeyVNMAGFYHHREASC-HNNXBMFYSA-N
MW398.81 g/mol
LogP4.28
Rot. Bonds4

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

(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 7295782) has the molecular formula C19H15ClN4O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID7295782
Molecular FormulaC19H15ClN4O4
Molecular Weight398.81 g/mol
Exact Mass398.08
IUPAC Name(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC[C@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C19H15ClN4O4/c20-14-9-8-13(11-16(14)24(26)27)19(25)23-10-4-7-15(23)18-21-17(22-28-18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,15H,4,7,10H2/t15-/m0/s1
InChIKeyVNMAGFYHHREASC-HNNXBMFYSA-N
XLogP4.28
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 54.28
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-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7297384
(3-nitrophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7415815
(3-chlorophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7225630
(3-chlorophenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 42760612
(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125127342
(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
[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91888691
(5-chloro-2-fluorophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 91916619
(4-methoxyphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813074
(4-chlorophenyl)-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3650782
(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564135

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 7295782) is (4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC[C@H]1c1nc(-c2ccccc2)no1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is VNMAGFYHHREASC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15ClN4O4/c20-14-9-8-13(11-16(14)24(26)27)19(25)23-10-4-7-15(23)18-21-17(22-28-18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,15H,4,7,10H2/t15-/m0/s1.
What are the key properties of (4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 398.81 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 7295782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).