[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C12H12F3NO6 — CID 67963852

IUPAC[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO6/c1-5(12(13,14)15)11(20)21-6(2)10(19)16-8(18)4-9(16)22-7(3)17/h6,9H,1,4H2,2-3H3
InChIKeySDGIGDJQIQWWPL-UHFFFAOYSA-N
MW323.22 g/mol
LogP0.68
Rot. Bonds4

About [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 67963852) has the molecular formula C12H12F3NO6 and a molecular weight of 323.22 g/mol. Its IUPAC name is [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID67963852
Molecular FormulaC12H12F3NO6
Molecular Weight323.22 g/mol
Exact Mass323.06
IUPAC Name[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO6/c1-5(12(13,14)15)11(20)21-6(2)10(19)16-8(18)4-9(16)22-7(3)17/h6,9H,1,4H2,2-3H3
InChIKeySDGIGDJQIQWWPL-UHFFFAOYSA-N
XLogP0.68
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 67963852) is [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F.
What is the InChIKey of [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is SDGIGDJQIQWWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO6/c1-5(12(13,14)15)11(20)21-6(2)10(19)16-8(18)4-9(16)22-7(3)17/h6,9H,1,4H2,2-3H3.
What are the key properties of [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 323.22 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 67963852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).