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

C11H18F3NO5S — CID 61491066

IUPAC2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
SMILESO=C(O)CN(CCCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18F3NO5S/c12-11(13,14)8-20-4-1-3-15(6-10(16)17)9-2-5-21(18,19)7-9/h9H,1-8H2,(H,16,17)
InChIKeySHTTUKGDMTZCPW-UHFFFAOYSA-N
MW333.33 g/mol
LogP0.53
Rot. Bonds8

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

2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid (PubChem CID 61491066) has the molecular formula C11H18F3NO5S and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
PubChem CID61491066
Molecular FormulaC11H18F3NO5S
Molecular Weight333.33 g/mol
Exact Mass333.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
SMILESO=C(O)CN(CCCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18F3NO5S/c12-11(13,14)8-20-4-1-3-15(6-10(16)17)9-2-5-21(18,19)7-9/h9H,1-8H2,(H,16,17)
InChIKeySHTTUKGDMTZCPW-UHFFFAOYSA-N
XLogP0.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 50.53
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-[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)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
CID 61490623
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
2-[(1,1-Dioxothiolan-3-yl)-(2-fluoroethyl)amino]acetic acid
CID 80695437
2-[(1,1-Dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-[(1,1-Dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
CID 103205845

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid (CID 61491066) is 2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid is O=C(O)CN(CCCOCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
The InChIKey is SHTTUKGDMTZCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO5S/c12-11(13,14)8-20-4-1-3-15(6-10(16)17)9-2-5-21(18,19)7-9/h9H,1-8H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid has a molecular weight of 333.33 g/mol, XLogP of 0.53, 8 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)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid is sourced from PubChem (CID 61491066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).