3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate

C10H18F3NO4S — CID 89115461

IUPAC3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-4-9(2,3)8(15)18-7-5-6-14-19(16,17)10(11,12)13/h14H,4-7H2,1-3H3
InChIKeyQCCARRMFKRQUDI-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.80
Rot. Bonds7

About 3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate

3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate (PubChem CID 89115461) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate
PubChem CID89115461
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-4-9(2,3)8(15)18-7-5-6-14-19(16,17)10(11,12)13/h14H,4-7H2,1-3H3
InChIKeyQCCARRMFKRQUDI-UHFFFAOYSA-N
XLogP1.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate?
The IUPAC name of 3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate (CID 89115461) is 3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate?
The InChIKey is QCCARRMFKRQUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-4-9(2,3)8(15)18-7-5-6-14-19(16,17)10(11,12)13/h14H,4-7H2,1-3H3.
What are the key properties of 3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate?
3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate has a molecular weight of 305.32 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 89115461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).