2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid

C9H14F3NO4S — CID 80997401

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(CC(C(=O)O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO4S/c1-13(6-2-3-18(16,17)5-6)4-7(8(14)15)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyWJGODPBBUNIAMY-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.37
Rot. Bonds4

About 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80997401) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80997401
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(CC(C(=O)O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO4S/c1-13(6-2-3-18(16,17)5-6)4-7(8(14)15)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyWJGODPBBUNIAMY-UHFFFAOYSA-N
XLogP0.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 80997401) is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid is CN(CC(C(=O)O)C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is WJGODPBBUNIAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-13(6-2-3-18(16,17)5-6)4-7(8(14)15)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 289.28 g/mol, XLogP of 0.37, 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)-methylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80997401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).