2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate

C10H16F3NO4S — CID 43839843

IUPAC2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate
SMILESO=C(CCCNC1CCS(=O)(=O)C1)OCC(F)(F)F
InChIInChI=1S/C10H16F3NO4S/c11-10(12,13)7-18-9(15)2-1-4-14-8-3-5-19(16,17)6-8/h8,14H,1-7H2
InChIKeyYXUYKSKQPQDXCG-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.65
Rot. Bonds6

About 2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate

2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate (PubChem CID 43839843) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate
PubChem CID43839843
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate
SMILESO=C(CCCNC1CCS(=O)(=O)C1)OCC(F)(F)F
InChIInChI=1S/C10H16F3NO4S/c11-10(12,13)7-18-9(15)2-1-4-14-8-3-5-19(16,17)6-8/h8,14H,1-7H2
InChIKeyYXUYKSKQPQDXCG-UHFFFAOYSA-N
XLogP0.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate (CID 43839843) is 2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate is O=C(CCCNC1CCS(=O)(=O)C1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate?
The InChIKey is YXUYKSKQPQDXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c11-10(12,13)7-18-9(15)2-1-4-14-8-3-5-19(16,17)6-8/h8,14H,1-7H2.
What are the key properties of 2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate?
2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate has a molecular weight of 303.30 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[(1,1-dioxothiolan-3-yl)amino]butanoate is sourced from PubChem (CID 43839843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).