azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C6H8F3NO4 — CID 135241686

IUPACazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCN1
InChIInChI=1S/C4H7NO2.C2HF3O2/c6-4(7)3-1-2-5-3;3-2(4,5)1(6)7/h3,5H,1-2H2,(H,6,7);(H,6,7)
InChIKeyWHRPDJUENKHACE-UHFFFAOYSA-N
MW215.13 g/mol
LogP0.07
Rot. Bonds1

About azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 135241686) has the molecular formula C6H8F3NO4 and a molecular weight of 215.13 g/mol. Its IUPAC name is azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID135241686
Molecular FormulaC6H8F3NO4
Molecular Weight215.13 g/mol
Exact Mass215.04
IUPAC Nameazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCN1
InChIInChI=1S/C4H7NO2.C2HF3O2/c6-4(7)3-1-2-5-3;3-2(4,5)1(6)7/h3,5H,1-2H2,(H,6,7);(H,6,7)
InChIKeyWHRPDJUENKHACE-UHFFFAOYSA-N
XLogP0.07
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Azetidinecarboxylic acid, (S)-
CID 16486
Azetidinecarboxylic Acid
CID 17288
2-Azetidinecarboxylic acid, (+)-
CID 637601
methyl (2S)-azetidine-2-carboxylate; trifluoroacetic acid
CID 155822948
3-Fluoroazetidine-2-carboxylic acid
CID 21427937
(2R)-2-(Trifluoromethyl)-2-azetidinecarboxylic acid
CID 126970334
methyl (2R)-azetidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 177800842
Azetidine-2-carboxylic acid hydrochloride
CID 45358168
(R)-Azetidine-2-carboxylic acid hydrochloride
CID 68682600
Methyl azetidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 69962194
Trifluoromethyl azetidine-2-carboxylate
CID 122442152
(2S,3S)-3-(trifluoromethyl)azetidine-2-carboxylic acid
CID 122462389

Frequently Asked Questions

What is the IUPAC name of azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 135241686) is azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CCN1.
What is the InChIKey of azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WHRPDJUENKHACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.C2HF3O2/c6-4(7)3-1-2-5-3;3-2(4,5)1(6)7/h3,5H,1-2H2,(H,6,7);(H,6,7).
What are the key properties of azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 215.13 g/mol, XLogP of 0.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135241686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).