2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 155163074

IUPAC2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCN1CC(CC(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-7-3-5(4-7)2-6(8)9;3-2(4,5)1(6)7/h5H,2-4H2,1H3,(H,8,9);(H,6,7)
InChIKeyOJSJSMLXUCYXIT-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.66
Rot. Bonds2

About 2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 155163074) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID155163074
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCN1CC(CC(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-7-3-5(4-7)2-6(8)9;3-2(4,5)1(6)7/h5H,2-4H2,1H3,(H,8,9);(H,6,7)
InChIKeyOJSJSMLXUCYXIT-UHFFFAOYSA-N
XLogP0.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-Methylazetidin-3-yl)acetic acid hydrochloride
CID 121553029
2-(Azetidin-3-yl)propanoic acid; trifluoroacetic acid
CID 75478612
2-{1-[(Tert-butoxy)carbonyl]azetidin-3-yl}-2,2-difluoroacetic acid
CID 105509227
3-((Dimethylamino)methyl)-4,4-difluorobutanoic acid hydrochloride
CID 155819878
2-(1-Methylazetidin-3-yl)acetic acid
CID 58669481
3-Carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 87558206
3-Carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid
CID 87559216
(2R)-4-(diethylamino)-2-(trifluoromethyl)butanoic acid;hydrochloride
CID 124151576
(2R)-4-(dimethylamino)-2-(trifluoromethyl)butanoic acid;hydrochloride
CID 124151602
4-(3,3-Difluoroazetidin-1-yl)butanoic acid
CID 132236526
2-(3-Fluoro-1-propan-2-ylazetidin-3-yl)acetic acid
CID 134533991
4-(Dimethylamino)-2-(fluoromethyl)butanoic acid
CID 145260125

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 155163074) is 2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid is CN1CC(CC(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OJSJSMLXUCYXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-7-3-5(4-7)2-6(8)9;3-2(4,5)1(6)7/h5H,2-4H2,1H3,(H,8,9);(H,6,7).
What are the key properties of 2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155163074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).