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

C12H13NO4 — CID 2751585

IUPAC[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1OC(=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)/t7-,9+,11-/m1/s1
InChIKeyQMRKITLQPPLTLQ-POZPLHJXSA-N
MW235.24 g/mol
LogP0.30
Rot. Bonds3

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

[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate (PubChem CID 2751585) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate
PubChem CID2751585
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1OC(=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)/t7-,9+,11-/m1/s1
InChIKeyQMRKITLQPPLTLQ-POZPLHJXSA-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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate?
The IUPAC name of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate (CID 2751585) is [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate.
What is the SMILES notation for [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate?
The canonical SMILES for [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate is C[C@@H](O)[C@H]1C(=O)N[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate?
The InChIKey is QMRKITLQPPLTLQ-POZPLHJXSA-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)/t7-,9+,11-/m1/s1.
What are the key properties of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate?
[(2R,3R)-3-[(1R)-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 [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] benzoate is sourced from PubChem (CID 2751585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).