methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

C12H13F5N2O6S2 — CID 156774374

IUPACmethyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H](OS(=O)(=O)C(F)(F)F)C[C@H]2COC(F)F)s1
InChIInChI=1S/C12H13F5N2O6S2/c1-23-9(20)8-3-18-11(26-8)19-4-7(2-6(19)5-24-10(13)14)25-27(21,22)12(15,16)17/h3,6-7,10H,2,4-5H2,1H3/t6-,7+/m0/s1
InChIKeyJTMSVEGKMXRIRZ-NKWVEPMBSA-N
MW440.37 g/mol
LogP1.98
Rot. Bonds7

About methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774374) has the molecular formula C12H13F5N2O6S2 and a molecular weight of 440.37 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774374
Molecular FormulaC12H13F5N2O6S2
Molecular Weight440.37 g/mol
Exact Mass440.01
IUPAC Namemethyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H](OS(=O)(=O)C(F)(F)F)C[C@H]2COC(F)F)s1
InChIInChI=1S/C12H13F5N2O6S2/c1-23-9(20)8-3-18-11(26-8)19-4-7(2-6(19)5-24-10(13)14)25-27(21,22)12(15,16)17/h3,6-7,10H,2,4-5H2,1H3/t6-,7+/m0/s1
InChIKeyJTMSVEGKMXRIRZ-NKWVEPMBSA-N
XLogP1.98
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774374) is methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2C[C@H](OS(=O)(=O)C(F)(F)F)C[C@H]2COC(F)F)s1.
What is the InChIKey of methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is JTMSVEGKMXRIRZ-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H13F5N2O6S2/c1-23-9(20)8-3-18-11(26-8)19-4-7(2-6(19)5-24-10(13)14)25-27(21,22)12(15,16)17/h3,6-7,10H,2,4-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 440.37 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).