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

C8H12F3NO4 — CID 75478612

IUPAC2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)O)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-4(6(8)9)5-2-7-3-5;3-2(4,5)1(6)7/h4-5,7H,2-3H2,1H3,(H,8,9);(H,6,7)
InChIKeySCMKIRSEQAWRIB-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.56
Rot. Bonds2

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

2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 75478612) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID75478612
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)O)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-4(6(8)9)5-2-7-3-5;3-2(4,5)1(6)7/h4-5,7H,2-3H2,1H3,(H,8,9);(H,6,7)
InChIKeySCMKIRSEQAWRIB-UHFFFAOYSA-N
XLogP0.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.56
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)-2-fluoroacetic acid hydrochloride
CID 134163173
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-(1-Methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 155163074
2-(Azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate
CID 160756036
3-Carboxypropyl(ethyl)azanium;2,2,2-trifluoroacetate
CID 177703472
2-(Azetidin-3-yl)-2-fluoroacetic acid
CID 105427707
2-(Azetidin-3-yl)-2,2-difluoroacetic acid
CID 105429494

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 75478612) is 2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid is CC(C(=O)O)C1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SCMKIRSEQAWRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-4(6(8)9)5-2-7-3-5;3-2(4,5)1(6)7/h4-5,7H,2-3H2,1H3,(H,8,9);(H,6,7).
What are the key properties of 2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
2-(azetidin-3-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 0.56, 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)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 75478612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).