ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate

C15H23F6NO8S2 — CID 88946792

IUPACditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate
SMILESCC(C)(C)OC(=O)C(C)(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F6NO8S2/c1-11(2,3)29-9(23)13(7,10(24)30-12(4,5)6)8-22(31(25,26)14(16,17)18)32(27,28)15(19,20)21/h8H2,1-7H3
InChIKeyJQLGHGOUTSCRMB-UHFFFAOYSA-N
MW523.47 g/mol
LogP2.68
Rot. Bonds6

About ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate

ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate (PubChem CID 88946792) has the molecular formula C15H23F6NO8S2 and a molecular weight of 523.47 g/mol. Its IUPAC name is ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate
PubChem CID88946792
Molecular FormulaC15H23F6NO8S2
Molecular Weight523.47 g/mol
Exact Mass523.08
IUPAC Nameditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate
SMILESCC(C)(C)OC(=O)C(C)(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F6NO8S2/c1-11(2,3)29-9(23)13(7,10(24)30-12(4,5)6)8-22(31(25,26)14(16,17)18)32(27,28)15(19,20)21/h8H2,1-7H3
InChIKeyJQLGHGOUTSCRMB-UHFFFAOYSA-N
XLogP2.68
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate?
The IUPAC name of ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate (CID 88946792) is ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate.
What is the SMILES notation for ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate?
The canonical SMILES for ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate is CC(C)(C)OC(=O)C(C)(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate?
The InChIKey is JQLGHGOUTSCRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F6NO8S2/c1-11(2,3)29-9(23)13(7,10(24)30-12(4,5)6)8-22(31(25,26)14(16,17)18)32(27,28)15(19,20)21/h8H2,1-7H3.
What are the key properties of ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate?
ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate has a molecular weight of 523.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate is sourced from PubChem (CID 88946792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).