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

C8H12F3NO4S — CID 103231398

IUPAC2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNC1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)6(7(13)14)3-12-5-1-2-17(15,16)4-5/h5-6,12H,1-4H2,(H,13,14)
InChIKeyMBMGTLAZMTWPQZ-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.03
Rot. Bonds4

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

2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103231398) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103231398
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNC1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)6(7(13)14)3-12-5-1-2-17(15,16)4-5/h5-6,12H,1-4H2,(H,13,14)
InChIKeyMBMGTLAZMTWPQZ-UHFFFAOYSA-N
XLogP0.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2,2,2-trifluoroethyl 3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734086
2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734088
2,2,2-Trifluoroethyl 3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 43837532
2-[(1,1-Dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791821
2-[[(1,1-Dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 80997401
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
2-[[(1,1-Dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103242602
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 103231398) is 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNC1CCS(=O)(=O)C1)C(F)(F)F.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is MBMGTLAZMTWPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)6(7(13)14)3-12-5-1-2-17(15,16)4-5/h5-6,12H,1-4H2,(H,13,14).
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 275.25 g/mol, XLogP of 0.03, 4 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)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103231398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).