[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

C14H18F3NO6 — CID 67963938

IUPAC[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO6/c1-5-13(4,14(15,16)17)12(22)23-7(2)11(21)18-9(20)6-10(18)24-8(3)19/h7,10H,5-6H2,1-4H3
InChIKeyIKMDBTMQRFQBTK-UHFFFAOYSA-N
MW353.29 g/mol
LogP1.54
Rot. Bonds5

About [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 67963938) has the molecular formula C14H18F3NO6 and a molecular weight of 353.29 g/mol. Its IUPAC name is [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID67963938
Molecular FormulaC14H18F3NO6
Molecular Weight353.29 g/mol
Exact Mass353.11
IUPAC Name[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO6/c1-5-13(4,14(15,16)17)12(22)23-7(2)11(21)18-9(20)6-10(18)24-8(3)19/h7,10H,5-6H2,1-4H3
InChIKeyIKMDBTMQRFQBTK-UHFFFAOYSA-N
XLogP1.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 67963938) is [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(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-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is IKMDBTMQRFQBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO6/c1-5-13(4,14(15,16)17)12(22)23-7(2)11(21)18-9(20)6-10(18)24-8(3)19/h7,10H,5-6H2,1-4H3.
What are the key properties of [1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 353.29 g/mol, XLogP of 1.54, 5 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-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 67963938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).