[(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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Related Compounds

4-Benzoyloxy-2-azetidinone
CID 2724624
[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate
CID 11688072
[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-phenylprop-2-enoate
CID 171345649
[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 171355634
boc-O-benzoylthreonine
CID 54505617
[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-fluorobenzoate
CID 139669335
(3R)-3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 134990492
[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate
CID 135032657
[3-(1-Hydroxyethyl)-4-oxoazetidin-2-yl] benzoate
CID 3970164
[(2S)-4-oxoazetidin-2-yl] benzoate
CID 6931357
[(2R,3R)-2-benzoyloxy-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]methyl benzoate
CID 10915607
[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate
CID 10948891

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).