2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid

C10H16F3NO4S — CID 113326566

IUPAC2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid
SMILESO=C(O)CN(CCCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16F3NO4S/c11-10(12,13)3-1-4-14(6-9(15)16)8-2-5-19(17,18)7-8/h8H,1-7H2,(H,15,16)
InChIKeyBIYAOJIZHLGYBT-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.90
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid (PubChem CID 113326566) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid
PubChem CID113326566
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid
SMILESO=C(O)CN(CCCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16F3NO4S/c11-10(12,13)3-1-4-14(6-9(15)16)8-2-5-19(17,18)7-8/h8H,1-7H2,(H,15,16)
InChIKeyBIYAOJIZHLGYBT-UHFFFAOYSA-N
XLogP0.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid (CID 113326566) is 2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid is O=C(O)CN(CCCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid?
The InChIKey is BIYAOJIZHLGYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c11-10(12,13)3-1-4-14(6-9(15)16)8-2-5-19(17,18)7-8/h8H,1-7H2,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid has a molecular weight of 303.30 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid is sourced from PubChem (CID 113326566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).