[(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate

C12H15F3N2O5S — CID 166644189

IUPAC[(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1C[C@H](Oc2ccc(OC(F)(F)F)cn2)CN1
InChIInChI=1S/C12H15F3N2O5S/c1-23(18,19)20-7-8-4-10(6-16-8)21-11-3-2-9(5-17-11)22-12(13,14)15/h2-3,5,8,10,16H,4,6-7H2,1H3/t8-,10-/m0/s1
InChIKeyMKVOSAXJBBNNNL-WPRPVWTQSA-N
MW356.32 g/mol
LogP1.07
Rot. Bonds6

About [(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate

[(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 166644189) has the molecular formula C12H15F3N2O5S and a molecular weight of 356.32 g/mol. Its IUPAC name is [(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate
PubChem CID166644189
Molecular FormulaC12H15F3N2O5S
Molecular Weight356.32 g/mol
Exact Mass356.07
IUPAC Name[(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1C[C@H](Oc2ccc(OC(F)(F)F)cn2)CN1
InChIInChI=1S/C12H15F3N2O5S/c1-23(18,19)20-7-8-4-10(6-16-8)21-11-3-2-9(5-17-11)22-12(13,14)15/h2-3,5,8,10,16H,4,6-7H2,1H3/t8-,10-/m0/s1
InChIKeyMKVOSAXJBBNNNL-WPRPVWTQSA-N
XLogP1.07
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate (CID 166644189) is [(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1C[C@H](Oc2ccc(OC(F)(F)F)cn2)CN1.
What is the InChIKey of [(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate?
The InChIKey is MKVOSAXJBBNNNL-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H15F3N2O5S/c1-23(18,19)20-7-8-4-10(6-16-8)21-11-3-2-9(5-17-11)22-12(13,14)15/h2-3,5,8,10,16H,4,6-7H2,1H3/t8-,10-/m0/s1.
What are the key properties of [(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate?
[(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 356.32 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 166644189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).