benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate

C17H21NO6 — CID 70578244

IUPACbenzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate
SMILESCC(=O)OCCC1CC(=O)N1CC(O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-12(19)23-8-7-14-9-16(21)18(14)10-15(20)17(22)24-11-13-5-3-2-4-6-13/h2-6,14-15,20H,7-11H2,1H3
InChIKeyLHUKSJPLTSTRKV-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.64
Rot. Bonds8

About benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate

benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate (PubChem CID 70578244) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namebenzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate
PubChem CID70578244
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namebenzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate
SMILESCC(=O)OCCC1CC(=O)N1CC(O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-12(19)23-8-7-14-9-16(21)18(14)10-15(20)17(22)24-11-13-5-3-2-4-6-13/h2-6,14-15,20H,7-11H2,1H3
InChIKeyLHUKSJPLTSTRKV-UHFFFAOYSA-N
XLogP0.64
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate?
The IUPAC name of benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate (CID 70578244) is benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate.
What is the SMILES notation for benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate?
The canonical SMILES for benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate is CC(=O)OCCC1CC(=O)N1CC(O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate?
The InChIKey is LHUKSJPLTSTRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-12(19)23-8-7-14-9-16(21)18(14)10-15(20)17(22)24-11-13-5-3-2-4-6-13/h2-6,14-15,20H,7-11H2,1H3.
What are the key properties of benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate?
benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate has a molecular weight of 335.36 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate is sourced from PubChem (CID 70578244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).