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

C9H12F3NO5S — CID 60843993

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)CC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12F3NO5S/c10-9(11,12)3-7(14)13(4-8(15)16)6-1-2-19(17,18)5-6/h6H,1-5H2,(H,15,16)
InChIKeyDZGQLEPSPIUCFF-UHFFFAOYSA-N
MW303.26 g/mol
LogP0.04
Rot. Bonds4

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

2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid (PubChem CID 60843993) has the molecular formula C9H12F3NO5S and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
PubChem CID60843993
Molecular FormulaC9H12F3NO5S
Molecular Weight303.26 g/mol
Exact Mass303.04
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)CC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12F3NO5S/c10-9(11,12)3-7(14)13(4-8(15)16)6-1-2-19(17,18)5-6/h6H,1-5H2,(H,15,16)
InChIKeyDZGQLEPSPIUCFF-UHFFFAOYSA-N
XLogP0.04
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid with MolForge

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Related Compounds

2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832
2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61162405
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266190
2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
CID 54925507
2-[(3-amino-2,2,3-trimethylbutanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65269730
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342
2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
CID 61187496

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid (CID 60843993) is 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid is O=C(O)CN(C(=O)CC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid?
The InChIKey is DZGQLEPSPIUCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5S/c10-9(11,12)3-7(14)13(4-8(15)16)6-1-2-19(17,18)5-6/h6H,1-5H2,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid has a molecular weight of 303.26 g/mol, XLogP of 0.04, 4 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)-(3,3,3-trifluoropropanoyl)amino]acetic acid is sourced from PubChem (CID 60843993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).