[(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate

C23H24N2O6 — CID 91243892

IUPAC[(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(C)[C@H]1c1ccccc1.CC(=O)O[C@H]1C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO3.C11H11NO3/c1-8(14)16-11-10(13(2)12(11)15)9-6-4-3-5-7-9;1-7(13)15-10-9(12-11(10)14)8-5-3-2-4-6-8/h3-7,10-11H,1-2H3;2-6,9-10H,1H3,(H,12,14)/t10-,11+;9-,10+/m00/s1
InChIKeyGPUILLMOQNLRFX-KFUWDVBFSA-N
MW424.45 g/mol
LogP1.92
Rot. Bonds4

About [(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate

[(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate (PubChem CID 91243892) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is [(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate
PubChem CID91243892
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name[(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(C)[C@H]1c1ccccc1.CC(=O)O[C@H]1C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C12H13NO3.C11H11NO3/c1-8(14)16-11-10(13(2)12(11)15)9-6-4-3-5-7-9;1-7(13)15-10-9(12-11(10)14)8-5-3-2-4-6-8/h3-7,10-11H,1-2H3;2-6,9-10H,1H3,(H,12,14)/t10-,11+;9-,10+/m00/s1
InChIKeyGPUILLMOQNLRFX-KFUWDVBFSA-N
XLogP1.92
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
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CID 3253072
2-Oxo-2-((1-phenylethyl)amino)ethyl 2-([1,1'-biphenyl]-4-yl)acetate
CID 4567678
[2-(Benzylamino)-2-oxoethyl] 3-phenylpropanoate
CID 7654679
Beauvericin E
CID 3007987
(S)-2-((2R,3S)-3-amino-2-hydroxy-3-phenylpropanamido)-2-phenylacetic acid hydrochloride (5e)
CID 129625707
(S)-2-((2R,3S)-3-amino-2-hydroxy-3-phenylpropanamido)-3-phenylpropanoic acid hydrochloride (5f)
CID 129625708
Methyl 1-[2-(3-acetamido-3-phenylpropanoyl)oxyacetyl]piperidine-4-carboxylate
CID 3626884
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-acetamido-3-phenylpropanoate
CID 24980945
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-phenylpropanoate
CID 3603162
1-Benzyl-2-(4-methylphenyl)-4-oxo-3-azetidinyl acetate
CID 4231036
(5R)-5-benzyl-N-cyclobutyl-2,4-dioxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxamide
CID 71728224

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate?
The IUPAC name of [(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate (CID 91243892) is [(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(C)[C@H]1c1ccccc1.CC(=O)O[C@H]1C(=O)N[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate?
The InChIKey is GPUILLMOQNLRFX-KFUWDVBFSA-N. The full InChI is InChI=1S/C12H13NO3.C11H11NO3/c1-8(14)16-11-10(13(2)12(11)15)9-6-4-3-5-7-9;1-7(13)15-10-9(12-11(10)14)8-5-3-2-4-6-8/h3-7,10-11H,1-2H3;2-6,9-10H,1H3,(H,12,14)/t10-,11+;9-,10+/m00/s1.
What are the key properties of [(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate?
[(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate has a molecular weight of 424.45 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-methyl-2-oxo-4-phenylazetidin-3-yl] acetate;[(3R,4S)-2-oxo-4-phenylazetidin-3-yl] acetate is sourced from PubChem (CID 91243892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).