[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate

C18H31NO4 — CID 90221757

IUPAC[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate
SMILESCCC(=O)OC1CC(=O)N1C(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H31NO4/c1-9-14(21)23-13-10-12(20)19(13)15(22)18(8,17(5,6)7)11-16(2,3)4/h13H,9-11H2,1-8H3
InChIKeyBSOTUBRUMYYSAY-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.51
Rot. Bonds4

About [1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate

[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate (PubChem CID 90221757) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is [1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate.

Molecular Properties

Compound Name[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate
PubChem CID90221757
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate
SMILESCCC(=O)OC1CC(=O)N1C(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H31NO4/c1-9-14(21)23-13-10-12(20)19(13)15(22)18(8,17(5,6)7)11-16(2,3)4/h13H,9-11H2,1-8H3
InChIKeyBSOTUBRUMYYSAY-UHFFFAOYSA-N
XLogP3.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate?
The IUPAC name of [1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate (CID 90221757) is [1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate.
What is the SMILES notation for [1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate?
The canonical SMILES for [1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate is CCC(=O)OC1CC(=O)N1C(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of [1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate?
The InChIKey is BSOTUBRUMYYSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-9-14(21)23-13-10-12(20)19(13)15(22)18(8,17(5,6)7)11-16(2,3)4/h13H,9-11H2,1-8H3.
What are the key properties of [1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate?
[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate has a molecular weight of 325.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate is sourced from PubChem (CID 90221757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).