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

C9H14F3NO4S — CID 103242602

IUPAC2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCC1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)7(8(14)15)4-13-3-6-1-2-18(16,17)5-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyTZVKEFAMSNSOGA-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.27
Rot. Bonds5

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 103242602) has the molecular formula C9H14F3NO4S and a molecular weight of 289.27 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 CID103242602
Molecular FormulaC9H14F3NO4S
Molecular Weight289.27 g/mol
Exact Mass289.06
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCC1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)7(8(14)15)4-13-3-6-1-2-18(16,17)5-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyTZVKEFAMSNSOGA-UHFFFAOYSA-N
XLogP0.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[(1,1-Dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103231398
2-[[(1,1-Dioxothian-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103239274
3,3,3-Trifluoro-2-[(2-methylsulfonylethylamino)methyl]propanoic acid
CID 103240263
3,3,3-Trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid
CID 103242080
3,3,3-Trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid
CID 103245062
2-[[(1,1-Dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103251414
3,3,3-Trifluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]propanoic acid
CID 103252882
3,3,3-Trifluoro-2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]propanoic acid
CID 103256272
3,3,3-Trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid
CID 103256926
2-[[(1,1-Dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103257082
3,3,3-Trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid
CID 103264692
3,3,3-Trifluoro-2-[(3-methylsulfinylpropylamino)methyl]propanoic acid
CID 103264994

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 103242602) 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 O=C(O)C(CNCC1CCS(=O)(=O)C1)C(F)(F)F.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is TZVKEFAMSNSOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)7(8(14)15)4-13-3-6-1-2-18(16,17)5-6/h6-7,13H,1-5H2,(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 289.27 g/mol, XLogP of 0.27, 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)methylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103242602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).