dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate

C8H10F6N2O8S2 — CID 102512577

IUPACdimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate
SMILESCOC(=O)[C@@H](NS(=O)(=O)C(F)(F)F)[C@@H](NS(=O)(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H10F6N2O8S2/c1-23-5(17)3(15-25(19,20)7(9,10)11)4(6(18)24-2)16-26(21,22)8(12,13)14/h3-4,15-16H,1-2H3/t3-,4+
InChIKeyDJMWWBABNDUYFU-ZXZARUISSA-N
MW440.30 g/mol
LogP-1.05
Rot. Bonds7

About dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate

dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate (PubChem CID 102512577) has the molecular formula C8H10F6N2O8S2 and a molecular weight of 440.30 g/mol. Its IUPAC name is dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate
PubChem CID102512577
Molecular FormulaC8H10F6N2O8S2
Molecular Weight440.30 g/mol
Exact Mass439.98
IUPAC Namedimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate
SMILESCOC(=O)[C@@H](NS(=O)(=O)C(F)(F)F)[C@@H](NS(=O)(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H10F6N2O8S2/c1-23-5(17)3(15-25(19,20)7(9,10)11)4(6(18)24-2)16-26(21,22)8(12,13)14/h3-4,15-16H,1-2H3/t3-,4+
InChIKeyDJMWWBABNDUYFU-ZXZARUISSA-N
XLogP-1.05
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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methyl 3-fluoro-2-hydroxy-3-methylbutanoate
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methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate?
The IUPAC name of dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate (CID 102512577) is dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate?
The canonical SMILES for dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate is COC(=O)[C@@H](NS(=O)(=O)C(F)(F)F)[C@@H](NS(=O)(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate?
The InChIKey is DJMWWBABNDUYFU-ZXZARUISSA-N. The full InChI is InChI=1S/C8H10F6N2O8S2/c1-23-5(17)3(15-25(19,20)7(9,10)11)4(6(18)24-2)16-26(21,22)8(12,13)14/h3-4,15-16H,1-2H3/t3-,4+.
What are the key properties of dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate?
dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate has a molecular weight of 440.30 g/mol, XLogP of -1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate is sourced from PubChem (CID 102512577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).