(2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate

C6H6F3NO3 — CID 135241685

IUPAC(2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)[C@H]1CCN1
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)5(12)13-4(11)3-1-2-10-3/h3,10H,1-2H2/t3-/m1/s1
InChIKeyCTIWNHMUMLPZQJ-GSVOUGTGSA-N
MW197.11 g/mol
LogP-0.02
Rot. Bonds1

About (2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate (PubChem CID 135241685) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate
PubChem CID135241685
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name(2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)[C@H]1CCN1
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)5(12)13-4(11)3-1-2-10-3/h3,10H,1-2H2/t3-/m1/s1
InChIKeyCTIWNHMUMLPZQJ-GSVOUGTGSA-N
XLogP-0.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Azetidine-2-carboxylate
CID 5248351
(s)-Azetidine-2-carboxylate
CID 11862171
methyl (2S)-azetidine-2-carboxylate; trifluoroacetic acid
CID 155822948
Methyl azetidine-2-carboxylate
CID 13246222
3-Fluoroazetidine-2-carboxylic acid
CID 21427937
methyl (2R)-azetidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 177800842
(S)-Methyl azetidine-2-carboxylate
CID 13246223
[(2S)-azetidin-2-yl]methyl 2,2,2-trifluoroacetate
CID 69064137
Methyl azetidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 69962194
Trifluoromethyl azetidine-2-carboxylate
CID 122442152
(2R)-azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 135241683
CID 135241686
CID 135241686

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate (CID 135241685) is (2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate is O=C(OC(=O)C(F)(F)F)[C@H]1CCN1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate?
The InChIKey is CTIWNHMUMLPZQJ-GSVOUGTGSA-N. The full InChI is InChI=1S/C6H6F3NO3/c7-6(8,9)5(12)13-4(11)3-1-2-10-3/h3,10H,1-2H2/t3-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate?
(2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate has a molecular weight of 197.11 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2R)-azetidine-2-carboxylate is sourced from PubChem (CID 135241685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).