methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate

C16H20N3O4S+ — CID 11938126

IUPACmethyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)C[NH+]1Cn1nc(-c2ccc(C)cc2)oc1=S
InChIInChI=1S/C16H19N3O4S/c1-10-3-5-11(6-4-10)14-17-19(16(24)23-14)9-18-8-12(20)7-13(18)15(21)22-2/h3-6,12-13,20H,7-9H2,1-2H3/p+1/t12-,13-/m0/s1
InChIKeyDCDAFNVNLFRVQE-STQMWFEESA-O
MW350.42 g/mol
LogP0.33
Rot. Bonds4

About methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate

methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate (PubChem CID 11938126) has the molecular formula C16H20N3O4S+ and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate
PubChem CID11938126
Molecular FormulaC16H20N3O4S+
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)C[NH+]1Cn1nc(-c2ccc(C)cc2)oc1=S
InChIInChI=1S/C16H19N3O4S/c1-10-3-5-11(6-4-10)14-17-19(16(24)23-14)9-18-8-12(20)7-13(18)15(21)22-2/h3-6,12-13,20H,7-9H2,1-2H3/p+1/t12-,13-/m0/s1
InChIKeyDCDAFNVNLFRVQE-STQMWFEESA-O
XLogP0.33
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938124
methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938118
methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938034
methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233271
methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 9238649
methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938132
[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9281428
N-(2-methoxyphenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126171318
N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126162626
methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233056
methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate
CID 126181085
2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
CID 9282178

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate (CID 11938126) is methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)C[NH+]1Cn1nc(-c2ccc(C)cc2)oc1=S.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate?
The InChIKey is DCDAFNVNLFRVQE-STQMWFEESA-O. The full InChI is InChI=1S/C16H19N3O4S/c1-10-3-5-11(6-4-10)14-17-19(16(24)23-14)9-18-8-12(20)7-13(18)15(21)22-2/h3-6,12-13,20H,7-9H2,1-2H3/p+1/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 11938126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).