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

C10H15F3N2O5S — CID 63227589

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)NCCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3N2O5S/c11-10(12,13)2-3-14-9(18)15(5-8(16)17)7-1-4-21(19,20)6-7/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeyMZHVJAVLEZPKRJ-UHFFFAOYSA-N
MW332.30 g/mol
LogP0.22
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid (PubChem CID 63227589) has the molecular formula C10H15F3N2O5S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
PubChem CID63227589
Molecular FormulaC10H15F3N2O5S
Molecular Weight332.30 g/mol
Exact Mass332.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)NCCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3N2O5S/c11-10(12,13)2-3-14-9(18)15(5-8(16)17)7-1-4-21(19,20)6-7/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeyMZHVJAVLEZPKRJ-UHFFFAOYSA-N
XLogP0.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid (CID 63227589) is 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid is O=C(O)CN(C(=O)NCCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
The InChIKey is MZHVJAVLEZPKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O5S/c11-10(12,13)2-3-14-9(18)15(5-8(16)17)7-1-4-21(19,20)6-7/h7H,1-6H2,(H,14,18)(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid has a molecular weight of 332.30 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 63227589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).