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

C10H16F3NO5S — CID 61490623

IUPAC2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16F3NO5S/c11-10(12,13)7-19-3-2-14(5-9(15)16)8-1-4-20(17,18)6-8/h8H,1-7H2,(H,15,16)
InChIKeyUJZGQYFFWSJROI-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.14
Rot. Bonds7

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

2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid (PubChem CID 61490623) has the molecular formula C10H16F3NO5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
PubChem CID61490623
Molecular FormulaC10H16F3NO5S
Molecular Weight319.30 g/mol
Exact Mass319.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16F3NO5S/c11-10(12,13)7-19-3-2-14(5-9(15)16)8-1-4-20(17,18)6-8/h8H,1-7H2,(H,15,16)
InChIKeyUJZGQYFFWSJROI-UHFFFAOYSA-N
XLogP0.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39734062
2,2,2-trifluoroethyl 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39734064
2,2,2-Trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 43837529
2-[N-(1,1-dioxo-1lambda6-thiolan-3-yl)-2,2,2-trifluoroacetamido]acetic acid
CID 54898410
2-[(1,1-Dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 60839388
2-[2,2-Difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60922552
2-[(1,1-Dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
CID 61169230
2-[(1,1-Dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 61491066
2-[(1,1-Dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 63901094
2-[(1,1-Dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid
CID 64566734
2-[(1,1-Dioxothiolan-3-yl)-[2-(trifluoromethoxy)ethyl]amino]acetic acid
CID 65803074
2-[(4-Hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258349

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid (CID 61490623) is 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid is O=C(O)CN(CCOCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
The InChIKey is UJZGQYFFWSJROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO5S/c11-10(12,13)7-19-3-2-14(5-9(15)16)8-1-4-20(17,18)6-8/h8H,1-7H2,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid has a molecular weight of 319.30 g/mol, XLogP of 0.14, 7 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)ethyl]amino]acetic acid is sourced from PubChem (CID 61490623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).