2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate

C14H26F3NO4S — CID 89031065

IUPAC2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(C(=O)OCCNS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H26F3NO4S/c1-11(2,3)13(7,12(4,5)6)10(19)22-9-8-18-23(20,21)14(15,16)17/h18H,8-9H2,1-7H3
InChIKeyFLABBBWVWSISIV-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.07
Rot. Bonds5

About 2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate

2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate (PubChem CID 89031065) has the molecular formula C14H26F3NO4S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
PubChem CID89031065
Molecular FormulaC14H26F3NO4S
Molecular Weight361.43 g/mol
Exact Mass361.15
IUPAC Name2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(C(=O)OCCNS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H26F3NO4S/c1-11(2,3)13(7,12(4,5)6)10(19)22-9-8-18-23(20,21)14(15,16)17/h18H,8-9H2,1-7H3
InChIKeyFLABBBWVWSISIV-UHFFFAOYSA-N
XLogP3.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Fluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 129121615
[2-Methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate
CID 58079086
2-(Trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
CID 58114744
1-(Trifluoromethylsulfonylamino)propan-2-yl 2,2-dimethylbutanoate
CID 58403296
[3-Methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403300
[4,4,4-Trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403301
[4-Methyl-2-(trifluoromethylsulfonylamino)pentyl] 2,2-dimethylbutanoate
CID 58403303
2-(Trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate
CID 58403304
2-(Trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate
CID 58403306
1-(Trifluoromethylsulfonylamino)butan-2-yl 2,2-dimethylbutanoate
CID 58403310
2-(Trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59211724
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940530

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate (CID 89031065) is 2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for 2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The canonical SMILES for 2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate is CC(C)(C)C(C)(C(=O)OCCNS(=O)(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The InChIKey is FLABBBWVWSISIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO4S/c1-11(2,3)13(7,12(4,5)6)10(19)22-9-8-18-23(20,21)14(15,16)17/h18H,8-9H2,1-7H3.
What are the key properties of 2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate has a molecular weight of 361.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 89031065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).