(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

C20H19N3O4S — CID 31047795

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)C[C@@H](C(=O)OCc3nc(C)no3)[C@H]2c2cccs2)cc1
InChIInChI=1S/C20H19N3O4S/c1-12-5-7-14(8-6-12)23-18(24)10-15(19(23)16-4-3-9-28-16)20(25)26-11-17-21-13(2)22-27-17/h3-9,15,19H,10-11H2,1-2H3/t15-,19+/m1/s1
InChIKeyHGAJXSKCOGOHCY-BEFAXECRSA-N
MW397.46 g/mol
LogP3.59
Rot. Bonds5

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (PubChem CID 31047795) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
PubChem CID31047795
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)C[C@@H](C(=O)OCc3nc(C)no3)[C@H]2c2cccs2)cc1
InChIInChI=1S/C20H19N3O4S/c1-12-5-7-14(8-6-12)23-18(24)10-15(19(23)16-4-3-9-28-16)20(25)26-11-17-21-13(2)22-27-17/h3-9,15,19H,10-11H2,1-2H3/t15-,19+/m1/s1
InChIKeyHGAJXSKCOGOHCY-BEFAXECRSA-N
XLogP3.59
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 30749480
(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42944333
[2-(cyclopropylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 41409452
(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42984570
ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 42986756
3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 55333435
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 40881921
1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86892074
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 55373514
[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42983927
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 100838278
(2S,3R)-1-(4-methylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 9117303

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (CID 31047795) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is Cc1ccc(N2C(=O)C[C@@H](C(=O)OCc3nc(C)no3)[C@H]2c2cccs2)cc1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The InChIKey is HGAJXSKCOGOHCY-BEFAXECRSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-5-7-14(8-6-12)23-18(24)10-15(19(23)16-4-3-9-28-16)20(25)26-11-17-21-13(2)22-27-17/h3-9,15,19H,10-11H2,1-2H3/t15-,19+/m1/s1.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 31047795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).