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

C9H14F3NO5S — CID 63901094

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
SMILESO=C(O)CN(CC(O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO5S/c10-9(11,12)7(14)3-13(4-8(15)16)6-1-2-19(17,18)5-6/h6-7,14H,1-5H2,(H,15,16)
InChIKeyJTEGGUYWGATRPT-UHFFFAOYSA-N
MW305.27 g/mol
LogP-0.52
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid (PubChem CID 63901094) has the molecular formula C9H14F3NO5S and a molecular weight of 305.27 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
PubChem CID63901094
Molecular FormulaC9H14F3NO5S
Molecular Weight305.27 g/mol
Exact Mass305.05
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
SMILESO=C(O)CN(CC(O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO5S/c10-9(11,12)7(14)3-13(4-8(15)16)6-1-2-19(17,18)5-6/h6-7,14H,1-5H2,(H,15,16)
InChIKeyJTEGGUYWGATRPT-UHFFFAOYSA-N
XLogP-0.52
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid (CID 63901094) is 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid is O=C(O)CN(CC(O)C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The InChIKey is JTEGGUYWGATRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO5S/c10-9(11,12)7(14)3-13(4-8(15)16)6-1-2-19(17,18)5-6/h6-7,14H,1-5H2,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid has a molecular weight of 305.27 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid is sourced from PubChem (CID 63901094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).