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

C10H14F3NO6S — CID 103205845

IUPAC2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)COCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14F3NO6S/c11-10(12,13)6-20-4-8(15)14(3-9(16)17)7-1-2-21(18,19)5-7/h7H,1-6H2,(H,16,17)
InChIKeyNLSFLITXSUHHPG-UHFFFAOYSA-N
MW333.28 g/mol
LogP-0.33
Rot. Bonds6

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

2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid (PubChem CID 103205845) has the molecular formula C10H14F3NO6S and a molecular weight of 333.28 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
PubChem CID103205845
Molecular FormulaC10H14F3NO6S
Molecular Weight333.28 g/mol
Exact Mass333.05
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)COCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14F3NO6S/c11-10(12,13)6-20-4-8(15)14(3-9(16)17)7-1-2-21(18,19)5-7/h7H,1-6H2,(H,16,17)
InChIKeyNLSFLITXSUHHPG-UHFFFAOYSA-N
XLogP-0.33
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid (CID 103205845) is 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid is O=C(O)CN(C(=O)COCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid?
The InChIKey is NLSFLITXSUHHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO6S/c11-10(12,13)6-20-4-8(15)14(3-9(16)17)7-1-2-21(18,19)5-7/h7H,1-6H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid has a molecular weight of 333.28 g/mol, XLogP of -0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 103205845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).