(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C20H20N4O4 — CID 26744337

IUPAC(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1
InChIInChI=1S/C20H20N4O4/c1-13-5-7-14(8-6-13)11-23-12-17(25)10-18(23)20-21-19(22-28-20)15-3-2-4-16(9-15)24(26)27/h2-9,17-18,25H,10-12H2,1H3/t17-,18+/m1/s1
InChIKeyTWYREFYXBAOLBE-MSOLQXFVSA-N
MW380.40 g/mol
LogP3.26
Rot. Bonds5

About (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 26744337) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID26744337
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1
InChIInChI=1S/C20H20N4O4/c1-13-5-7-14(8-6-13)11-23-12-17(25)10-18(23)20-21-19(22-28-20)15-3-2-4-16(9-15)24(26)27/h2-9,17-18,25H,10-12H2,1H3/t17-,18+/m1/s1
InChIKeyTWYREFYXBAOLBE-MSOLQXFVSA-N
XLogP3.26
TPSA105.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-nitrophenyl)methyl]pyrrolidin-3-ol
CID 26744158
(3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744347
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163157870
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
CID 26744170
1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506570
1-[(4-chlorophenyl)methyl]-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506710
1-benzyl-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506708
5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(thiophen-2-ylmethyl)pyrrolidin-3-ol
CID 74506797
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556
3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide
CID 163136353
(3R,5S)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 26743854
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 163123564

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 26744337) is (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is Cc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1.
What is the InChIKey of (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is TWYREFYXBAOLBE-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-13-5-7-14(8-6-13)11-23-12-17(25)10-18(23)20-21-19(22-28-20)15-3-2-4-16(9-15)24(26)27/h2-9,17-18,25H,10-12H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 380.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 26744337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).