[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate

C12H13NO4 — CID 3970164

IUPAC[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate
SMILESCC(O)C1C(=O)NC1OC(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-7(14)9-10(15)13-11(9)17-12(16)8-5-3-2-4-6-8/h2-7,9,11,14H,1H3,(H,13,15)
InChIKeyQMRKITLQPPLTLQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.30
Rot. Bonds3

About [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate

[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate (PubChem CID 3970164) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate.

Molecular Properties

Compound Name[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate
PubChem CID3970164
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate
SMILESCC(O)C1C(=O)NC1OC(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-7(14)9-10(15)13-11(9)17-12(16)8-5-3-2-4-6-8/h2-7,9,11,14H,1H3,(H,13,15)
InChIKeyQMRKITLQPPLTLQ-UHFFFAOYSA-N
XLogP0.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate?
The IUPAC name of [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate (CID 3970164) is [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate.
What is the SMILES notation for [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate?
The canonical SMILES for [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate is CC(O)C1C(=O)NC1OC(=O)c1ccccc1.
What is the InChIKey of [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate?
The InChIKey is QMRKITLQPPLTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(14)9-10(15)13-11(9)17-12(16)8-5-3-2-4-6-8/h2-7,9,11,14H,1H3,(H,13,15).
What are the key properties of [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate?
[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate has a molecular weight of 235.24 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] benzoate is sourced from PubChem (CID 3970164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).