azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate

C16H19F2NO3 — CID 166691348

IUPACazetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate
SMILESCC(C)c1ccccc1C(C=O)C(F)(F)C(=O)ON1CCC1
InChIInChI=1S/C16H19F2NO3/c1-11(2)12-6-3-4-7-13(12)14(10-20)16(17,18)15(21)22-19-8-5-9-19/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3
InChIKeyYHDXPFXAYRGPDW-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.89
Rot. Bonds6

About azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate

azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate (PubChem CID 166691348) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate.

Molecular Properties

Compound Nameazetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate
PubChem CID166691348
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Nameazetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate
SMILESCC(C)c1ccccc1C(C=O)C(F)(F)C(=O)ON1CCC1
InChIInChI=1S/C16H19F2NO3/c1-11(2)12-6-3-4-7-13(12)14(10-20)16(17,18)15(21)22-19-8-5-9-19/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3
InChIKeyYHDXPFXAYRGPDW-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate?
The IUPAC name of azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate (CID 166691348) is azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate.
What is the SMILES notation for azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate?
The canonical SMILES for azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate is CC(C)c1ccccc1C(C=O)C(F)(F)C(=O)ON1CCC1.
What is the InChIKey of azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate?
The InChIKey is YHDXPFXAYRGPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-11(2)12-6-3-4-7-13(12)14(10-20)16(17,18)15(21)22-19-8-5-9-19/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3.
What are the key properties of azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate?
azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate has a molecular weight of 311.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate is sourced from PubChem (CID 166691348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).