1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate

C12H19F3N2O6S — CID 155936748

IUPAC1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](NS(=O)(=O)C(F)(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F3N2O6S/c1-11(2,3)23-10(19)17-7(9(18)22-4)5-6-8(17)16-24(20,21)12(13,14)15/h7-8,16H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyIUGHQWYAWHOPDY-JGVFFNPUSA-N
MW376.35 g/mol
LogP1.32
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate (PubChem CID 155936748) has the molecular formula C12H19F3N2O6S and a molecular weight of 376.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate
PubChem CID155936748
Molecular FormulaC12H19F3N2O6S
Molecular Weight376.35 g/mol
Exact Mass376.09
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](NS(=O)(=O)C(F)(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F3N2O6S/c1-11(2,3)23-10(19)17-7(9(18)22-4)5-6-8(17)16-24(20,21)12(13,14)15/h7-8,16H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyIUGHQWYAWHOPDY-JGVFFNPUSA-N
XLogP1.32
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
CID 124655941
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
CID 176761753
1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate
CID 98010211
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
CID 174321735
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate (CID 155936748) is 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H](NS(=O)(=O)C(F)(F)F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate?
The InChIKey is IUGHQWYAWHOPDY-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H19F3N2O6S/c1-11(2,3)23-10(19)17-7(9(18)22-4)5-6-8(17)16-24(20,21)12(13,14)15/h7-8,16H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate has a molecular weight of 376.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155936748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).