methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate

C14H17FN5O3S+ — CID 9238649

IUPACmethyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[NH+]1Cn1nnn(-c2cccc(F)c2)c1=S
InChIInChI=1S/C14H16FN5O3S/c1-23-13(22)12-6-11(21)7-18(12)8-19-14(24)20(17-16-19)10-4-2-3-9(15)5-10/h2-5,11-12,21H,6-8H2,1H3/p+1/t11-,12+/m1/s1
InChIKeyUCPPBWWQIFIDPZ-NEPJUHHUSA-O
MW354.39 g/mol
LogP-0.91
Rot. Bonds4

About methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate

methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate (PubChem CID 9238649) has the molecular formula C14H17FN5O3S+ and a molecular weight of 354.39 g/mol. Its IUPAC name is methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
PubChem CID9238649
Molecular FormulaC14H17FN5O3S+
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Namemethyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[NH+]1Cn1nnn(-c2cccc(F)c2)c1=S
InChIInChI=1S/C14H16FN5O3S/c1-23-13(22)12-6-11(21)7-18(12)8-19-14(24)20(17-16-19)10-4-2-3-9(15)5-10/h2-5,11-12,21H,6-8H2,1H3/p+1/t11-,12+/m1/s1
InChIKeyUCPPBWWQIFIDPZ-NEPJUHHUSA-O
XLogP-0.91
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate (CID 9238649) is methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)C[NH+]1Cn1nnn(-c2cccc(F)c2)c1=S.
What is the InChIKey of methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The InChIKey is UCPPBWWQIFIDPZ-NEPJUHHUSA-O. The full InChI is InChI=1S/C14H16FN5O3S/c1-23-13(22)12-6-11(21)7-18(12)8-19-14(24)20(17-16-19)10-4-2-3-9(15)5-10/h2-5,11-12,21H,6-8H2,1H3/p+1/t11-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate has a molecular weight of 354.39 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 9238649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).