[3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate

C12H22F3NO4S — CID 58403300

IUPAC[3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(NS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H22F3NO4S/c1-6-11(4,5)10(17)20-7-9(8(2)3)16-21(18,19)12(13,14)15/h8-9,16H,6-7H2,1-5H3
InChIKeyDVCKYVXASJWYSN-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.43
Rot. Bonds7

About [3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate

[3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate (PubChem CID 58403300) has the molecular formula C12H22F3NO4S and a molecular weight of 333.37 g/mol. Its IUPAC name is [3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
PubChem CID58403300
Molecular FormulaC12H22F3NO4S
Molecular Weight333.37 g/mol
Exact Mass333.12
IUPAC Name[3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(NS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H22F3NO4S/c1-6-11(4,5)10(17)20-7-9(8(2)3)16-21(18,19)12(13,14)15/h8-9,16H,6-7H2,1-5H3
InChIKeyDVCKYVXASJWYSN-UHFFFAOYSA-N
XLogP2.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate (CID 58403300) is [3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(NS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The InChIKey is DVCKYVXASJWYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO4S/c1-6-11(4,5)10(17)20-7-9(8(2)3)16-21(18,19)12(13,14)15/h8-9,16H,6-7H2,1-5H3.
What are the key properties of [3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
[3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate has a molecular weight of 333.37 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58403300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).