2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

C9H14F3NO4 — CID 135392488

IUPAC2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C(=O)O)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-7(2,6(9)10)5-3-8-4-5;3-2(4,5)1(6)7/h5,8H,3-4H2,1-2H3,(H,9,10);(H,6,7)
InChIKeyYHEAGWMBZMHFNR-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.95
Rot. Bonds2

About 2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 135392488) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID135392488
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C(=O)O)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-7(2,6(9)10)5-3-8-4-5;3-2(4,5)1(6)7/h5,8H,3-4H2,1-2H3,(H,9,10);(H,6,7)
InChIKeyYHEAGWMBZMHFNR-UHFFFAOYSA-N
XLogP0.95
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(azetidin-3-yl)acetate; trifluoroacetic acid
CID 66521690
2-(Azetidin-3-yl)acetic acid; trifluoroacetic acid
CID 67112606
Ethyl 2-(azetidin-3-yl)acetate; trifluoroacetic acid
CID 137701491
2-(Azetidin-3-yl)propanoic acid; trifluoroacetic acid
CID 75478612
2-(Azetidin-3-yl)propanoic acid
CID 75478613
Methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 135382431
4-(2,2-Difluoropropylamino)-3-methylbutanoic acid
CID 144847250
2-(Azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate
CID 160756036
2-(Azetidin-3-yl)-2-fluoroacetic acid
CID 105427707
2-(Azetidin-3-yl)-2,2-difluoroacetic acid
CID 105429494
2-[1-(2,2,2-Trifluoroethylsulfamoyl)azetidin-3-yl]propanoic acid
CID 114807128
Ethyl 2-(azetidin-3-yl)propanoate; trifluoroacetic acid
CID 137838480

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 135392488) is 2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C(=O)O)C1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YHEAGWMBZMHFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C2HF3O2/c1-7(2,6(9)10)5-3-8-4-5;3-2(4,5)1(6)7/h5,8H,3-4H2,1-2H3,(H,9,10);(H,6,7).
What are the key properties of 2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135392488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).