azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid

C11H18F3NO6 — CID 129031019

IUPACazetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid
SMILESCCCC.O=C(O)C(F)(F)F.O=C(O)C1(C(=O)O)CNC1
InChIInChI=1S/C5H7NO4.C4H10.C2HF3O2/c7-3(8)5(4(9)10)1-6-2-5;1-3-4-2;3-2(4,5)1(6)7/h6H,1-2H2,(H,7,8)(H,9,10);3-4H2,1-2H3;(H,6,7)
InChIKeyKYCNYRYXIGBQOA-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.18
Rot. Bonds3

About azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid

azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid (PubChem CID 129031019) has the molecular formula C11H18F3NO6 and a molecular weight of 317.26 g/mol. Its IUPAC name is azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameazetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid
PubChem CID129031019
Molecular FormulaC11H18F3NO6
Molecular Weight317.26 g/mol
Exact Mass317.11
IUPAC Nameazetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid
SMILESCCCC.O=C(O)C(F)(F)F.O=C(O)C1(C(=O)O)CNC1
InChIInChI=1S/C5H7NO4.C4H10.C2HF3O2/c7-3(8)5(4(9)10)1-6-2-5;1-3-4-2;3-2(4,5)1(6)7/h6H,1-2H2,(H,7,8)(H,9,10);3-4H2,1-2H3;(H,6,7)
InChIKeyKYCNYRYXIGBQOA-UHFFFAOYSA-N
XLogP1.18
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid?
The IUPAC name of azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid (CID 129031019) is azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid?
The canonical SMILES for azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid is CCCC.O=C(O)C(F)(F)F.O=C(O)C1(C(=O)O)CNC1.
What is the InChIKey of azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid?
The InChIKey is KYCNYRYXIGBQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4.C4H10.C2HF3O2/c7-3(8)5(4(9)10)1-6-2-5;1-3-4-2;3-2(4,5)1(6)7/h6H,1-2H2,(H,7,8)(H,9,10);3-4H2,1-2H3;(H,6,7).
What are the key properties of azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid?
azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid has a molecular weight of 317.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-3,3-dicarboxylic acid;butane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129031019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).