[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C22H20N4O6 — CID 4845395

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESO=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C22H20N4O6/c27-20-12-17(13-25(20)11-10-15-4-2-1-3-5-15)22(28)31-14-19-23-24-21(32-19)16-6-8-18(9-7-16)26(29)30/h1-9,17H,10-14H2
InChIKeyQUOLYMHUWJNYSU-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.78
Rot. Bonds8

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 4845395) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID4845395
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESO=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C22H20N4O6/c27-20-12-17(13-25(20)11-10-15-4-2-1-3-5-15)22(28)31-14-19-23-24-21(32-19)16-6-8-18(9-7-16)26(29)30/h1-9,17H,10-14H2
InChIKeyQUOLYMHUWJNYSU-UHFFFAOYSA-N
XLogP2.78
TPSA128.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 4845395) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is QUOLYMHUWJNYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c27-20-12-17(13-25(20)11-10-15-4-2-1-3-5-15)22(28)31-14-19-23-24-21(32-19)16-6-8-18(9-7-16)26(29)30/h1-9,17H,10-14H2.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 436.42 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 4845395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).