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

C9H14F3NO4S — CID 64566734

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid
SMILESO=C(O)CN(CCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)2-3-13(5-8(14)15)7-1-4-18(16,17)6-7/h7H,1-6H2,(H,14,15)
InChIKeyYIXNPVUEGODQDU-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.51
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid (PubChem CID 64566734) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid
PubChem CID64566734
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid
SMILESO=C(O)CN(CCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)2-3-13(5-8(14)15)7-1-4-18(16,17)6-7/h7H,1-6H2,(H,14,15)
InChIKeyYIXNPVUEGODQDU-UHFFFAOYSA-N
XLogP0.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.51
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)-(3,3,3-trifluoropropyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid (CID 64566734) is 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid is O=C(O)CN(CCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid?
The InChIKey is YIXNPVUEGODQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)2-3-13(5-8(14)15)7-1-4-18(16,17)6-7/h7H,1-6H2,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid has a molecular weight of 289.28 g/mol, XLogP of 0.51, 5 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-trifluoropropyl)amino]acetic acid is sourced from PubChem (CID 64566734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).