(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol

C14H17N3O3 — CID 79420529

IUPAC(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
SMILESCc1cccc(-c2nc(CN3C[C@@H](O)[C@@H](O)C3)no2)c1
InChIInChI=1S/C14H17N3O3/c1-9-3-2-4-10(5-9)14-15-13(16-20-14)8-17-6-11(18)12(19)7-17/h2-5,11-12,18-19H,6-8H2,1H3/t11-,12+
InChIKeyJJLLXMYJFGVUES-TXEJJXNPSA-N
MW275.31 g/mol
LogP0.58
Rot. Bonds3

About (3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol

(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol (PubChem CID 79420529) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
PubChem CID79420529
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
SMILESCc1cccc(-c2nc(CN3C[C@@H](O)[C@@H](O)C3)no2)c1
InChIInChI=1S/C14H17N3O3/c1-9-3-2-4-10(5-9)14-15-13(16-20-14)8-17-6-11(18)12(19)7-17/h2-5,11-12,18-19H,6-8H2,1H3/t11-,12+
InChIKeyJJLLXMYJFGVUES-TXEJJXNPSA-N
XLogP0.58
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10087118
1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-one
CID 71823766
(3R)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-ol
CID 78963885
1-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 106672141
(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-ol
CID 78963265
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanecarboxamide
CID 50755860
N-(2,5-dichlorophenyl)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-4-carboxamide
CID 50755680
[(3R)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 51952788
3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
CID 42691823
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylimidazolidine-2,4-dione
CID 47048861
N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079264
3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 59395695

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol (CID 79420529) is (3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol is Cc1cccc(-c2nc(CN3C[C@@H](O)[C@@H](O)C3)no2)c1.
What is the InChIKey of (3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol?
The InChIKey is JJLLXMYJFGVUES-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-3-2-4-10(5-9)14-15-13(16-20-14)8-17-6-11(18)12(19)7-17/h2-5,11-12,18-19H,6-8H2,1H3/t11-,12+.
What are the key properties of (3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol?
(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol has a molecular weight of 275.31 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 79420529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).