diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid

C11H16F3NO6 — CID 129031020

IUPACdiethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1(C(=O)OCC)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H15NO4.C2HF3O2/c1-3-13-7(11)9(5-10-6-9)8(12)14-4-2;3-2(4,5)1(6)7/h10H,3-6H2,1-2H3;(H,6,7)
InChIKeyORALIDIDHXVHPQ-UHFFFAOYSA-N
MW315.24 g/mol
LogP0.34
Rot. Bonds4

About diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid

diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid (PubChem CID 129031020) has the molecular formula C11H16F3NO6 and a molecular weight of 315.24 g/mol. Its IUPAC name is diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namediethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid
PubChem CID129031020
Molecular FormulaC11H16F3NO6
Molecular Weight315.24 g/mol
Exact Mass315.09
IUPAC Namediethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1(C(=O)OCC)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H15NO4.C2HF3O2/c1-3-13-7(11)9(5-10-6-9)8(12)14-4-2;3-2(4,5)1(6)7/h10H,3-6H2,1-2H3;(H,6,7)
InChIKeyORALIDIDHXVHPQ-UHFFFAOYSA-N
XLogP0.34
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid (CID 129031020) is diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)C1(C(=O)OCC)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ORALIDIDHXVHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4.C2HF3O2/c1-3-13-7(11)9(5-10-6-9)8(12)14-4-2;3-2(4,5)1(6)7/h10H,3-6H2,1-2H3;(H,6,7).
What are the key properties of diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid?
diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 315.24 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl azetidine-3,3-dicarboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129031020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).