2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H15F3N2O5S — CID 79788849

IUPAC2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCC1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O5S/c1-9(7(16)17,10(11,12)13)15-8(18)14-4-6-2-3-21(19,20)5-6/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyHMUBUIOXKWPXOR-UHFFFAOYSA-N
MW332.30 g/mol
LogP0.13
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788849) has the molecular formula C10H15F3N2O5S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788849
Molecular FormulaC10H15F3N2O5S
Molecular Weight332.30 g/mol
Exact Mass332.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCC1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O5S/c1-9(7(16)17,10(11,12)13)15-8(18)14-4-6-2-3-21(19,20)5-6/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyHMUBUIOXKWPXOR-UHFFFAOYSA-N
XLogP0.13
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788849) is 2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)NCC1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is HMUBUIOXKWPXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O5S/c1-9(7(16)17,10(11,12)13)15-8(18)14-4-6-2-3-21(19,20)5-6/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 332.30 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).