methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate

C17H22N4O4S — CID 11938157

IUPACmethyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cn1nc(-c2ccccc2OC)n(C)c1=S
InChIInChI=1S/C17H22N4O4S/c1-19-15(12-6-4-5-7-14(12)24-2)18-21(17(19)26)10-20-9-11(22)8-13(20)16(23)25-3/h4-7,11,13,22H,8-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyQBEGDNAXLADGBS-YPMHNXCESA-N
MW378.45 g/mol
LogP1.19
Rot. Bonds5

About methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 11938157) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID11938157
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cn1nc(-c2ccccc2OC)n(C)c1=S
InChIInChI=1S/C17H22N4O4S/c1-19-15(12-6-4-5-7-14(12)24-2)18-21(17(19)26)10-20-9-11(22)8-13(20)16(23)25-3/h4-7,11,13,22H,8-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyQBEGDNAXLADGBS-YPMHNXCESA-N
XLogP1.19
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938075
methyl (2S,4R)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate
CID 11938113
methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate
CID 11938115
methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233609
methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938253
methyl (2S,4S)-1-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938235
methyl (2S,4R)-1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938221
methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 9238650
methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497
methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233221
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate (CID 11938157) is methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1Cn1nc(-c2ccccc2OC)n(C)c1=S.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is QBEGDNAXLADGBS-YPMHNXCESA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-19-15(12-6-4-5-7-14(12)24-2)18-21(17(19)26)10-20-9-11(22)8-13(20)16(23)25-3/h4-7,11,13,22H,8-10H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11938157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).