2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid

C10H15F3N2O5S — CID 61204585

IUPAC2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
SMILESCN(CC(F)(F)F)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3N2O5S/c1-14(6-10(11,12)13)9(18)15(4-8(16)17)7-2-3-21(19,20)5-7/h7H,2-6H2,1H3,(H,16,17)
InChIKeyZGLKOBBLPHVVOK-UHFFFAOYSA-N
MW332.30 g/mol
LogP0.17
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid (PubChem CID 61204585) has the molecular formula C10H15F3N2O5S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
PubChem CID61204585
Molecular FormulaC10H15F3N2O5S
Molecular Weight332.30 g/mol
Exact Mass332.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
SMILESCN(CC(F)(F)F)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3N2O5S/c1-14(6-10(11,12)13)9(18)15(4-8(16)17)7-2-3-21(19,20)5-7/h7H,2-6H2,1H3,(H,16,17)
InChIKeyZGLKOBBLPHVVOK-UHFFFAOYSA-N
XLogP0.17
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid with MolForge

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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-[(1,1-Dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
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-trifluoroethylcarbamoyl)amino]acetic acid
CID 61184685
2-[(1,1-Dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
CID 63227589
2-Ethyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781626
2-[(1,1-Dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid
CID 64566734
2-Methyl-3-[methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65538140
2-[(1,1-Dioxothiolan-3-yl)-(4,4,4-trifluorobutanoyl)amino]acetic acid
CID 65712694
2-[(1,1-Dioxothiolan-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258207

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid (CID 61204585) is 2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid is CN(CC(F)(F)F)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid?
The InChIKey is ZGLKOBBLPHVVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O5S/c1-14(6-10(11,12)13)9(18)15(4-8(16)17)7-2-3-21(19,20)5-7/h7H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid has a molecular weight of 332.30 g/mol, XLogP of 0.17, 4 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)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 61204585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).