ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate

C21H23NO6 — CID 44519591

IUPACethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate
SMILESCCOC(=O)[C@H](O)[C@]1(O)C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H23NO6/c1-4-28-19(24)18(23)21(26)17(14-7-5-13(2)6-8-14)22(20(21)25)15-9-11-16(27-3)12-10-15/h5-12,17-18,23,26H,4H2,1-3H3/t17-,18-,21-/m0/s1
InChIKeyOHNYAUAJEIBJDP-WFXMLNOXSA-N
MW385.42 g/mol
LogP1.75
Rot. Bonds6

About ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate

ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate (PubChem CID 44519591) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate
PubChem CID44519591
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Nameethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate
SMILESCCOC(=O)[C@H](O)[C@]1(O)C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H23NO6/c1-4-28-19(24)18(23)21(26)17(14-7-5-13(2)6-8-14)22(20(21)25)15-9-11-16(27-3)12-10-15/h5-12,17-18,23,26H,4H2,1-3H3/t17-,18-,21-/m0/s1
InChIKeyOHNYAUAJEIBJDP-WFXMLNOXSA-N
XLogP1.75
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)-3-thiophen-2-ylsulfonylazetidin-2-one
CID 155937048
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
(1S,4R)-2-(4-methoxyphenyl)-11-methyl-1-(4-methylphenyl)-2,11-diazadispiro[3.0.55.24]dodecane-3,12-dione
CID 175653518
1,2-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-3-one
CID 2945930
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 11661663
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(4R)-4-(4-bromophenyl)-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 90667211
(3S,4R)-3-methoxy-1-(4-methoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 102052302

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate?
The IUPAC name of ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate (CID 44519591) is ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate?
The canonical SMILES for ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate is CCOC(=O)[C@H](O)[C@]1(O)C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate?
The InChIKey is OHNYAUAJEIBJDP-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H23NO6/c1-4-28-19(24)18(23)21(26)17(14-7-5-13(2)6-8-14)22(20(21)25)15-9-11-16(27-3)12-10-15/h5-12,17-18,23,26H,4H2,1-3H3/t17-,18-,21-/m0/s1.
What are the key properties of ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate?
ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate has a molecular weight of 385.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate is sourced from PubChem (CID 44519591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).