methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

C14H15NO5 — CID 14486426

IUPACmethyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(C)=O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C14H15NO5/c1-8(16)11-12(14(18)20-3)15(13(11)17)9-4-6-10(19-2)7-5-9/h4-7,11-12H,1-3H3/t11-,12+/m1/s1
InChIKeyLPSUKNJRIKMFHW-NEPJUHHUSA-N
MW277.28 g/mol
LogP0.79
Rot. Bonds4

About methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (PubChem CID 14486426) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
PubChem CID14486426
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namemethyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(C)=O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C14H15NO5/c1-8(16)11-12(14(18)20-3)15(13(11)17)9-4-6-10(19-2)7-5-9/h4-7,11-12H,1-3H3/t11-,12+/m1/s1
InChIKeyLPSUKNJRIKMFHW-NEPJUHHUSA-N
XLogP0.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14704918
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
(3S,4S)-4-benzoyl-1-(4-methoxyphenyl)-3-prop-1-en-2-ylazetidin-2-one
CID 102241614
methyl (2S,3R)-3-[(1R)-1-[dimethyl(phenyl)silyl]ethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14565633
(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 177457722
(4S)-3-acetyl-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 10949239
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 15441546
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 135014634

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (CID 14486426) is methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](C(C)=O)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is LPSUKNJRIKMFHW-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8(16)11-12(14(18)20-3)15(13(11)17)9-4-6-10(19-2)7-5-9/h4-7,11-12H,1-3H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 14486426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).