methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate

C21H23NO4 — CID 102387644

IUPACmethyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@]1(CCc2ccccc2)CC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H23NO4/c1-25-18-10-8-17(9-11-18)15-22-19(23)14-21(22,20(24)26-2)13-12-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3/t21-/m0/s1
InChIKeyKQWZGZPYHRDEBZ-NRFANRHFSA-N
MW353.42 g/mol
LogP2.97
Rot. Bonds7

About methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate

methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate (PubChem CID 102387644) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
PubChem CID102387644
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@]1(CCc2ccccc2)CC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H23NO4/c1-25-18-10-8-17(9-11-18)15-22-19(23)14-21(22,20(24)26-2)13-12-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3/t21-/m0/s1
InChIKeyKQWZGZPYHRDEBZ-NRFANRHFSA-N
XLogP2.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1,2-dibenzyl-4-oxoazetidine-2-carboxylic acid
CID 86338341
methyl (2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011562
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-bis(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 139090897
dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate
CID 102473907
1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide
CID 101454056
[(1R,2S,4S)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 134920562
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
methyl 1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-5-phenyl-3H-pyridine-2-carboxylate
CID 11523453
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 17052773
1-benzyl-8-[(4-methoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97372701
1-[(4-methoxyphenyl)methyl]-1,7-diazaspiro[3.4]octane-2,8-dione
CID 53474889

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate (CID 102387644) is methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate is COC(=O)[C@]1(CCc2ccccc2)CC(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate?
The InChIKey is KQWZGZPYHRDEBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO4/c1-25-18-10-8-17(9-11-18)15-22-19(23)14-21(22,20(24)26-2)13-12-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate?
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate is sourced from PubChem (CID 102387644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).