ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

C20H21NO4 — CID 135014634

IUPACethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](Cc2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C20H21NO4/c1-3-25-20(23)18-17(13-14-7-5-4-6-8-14)19(22)21(18)15-9-11-16(24-2)12-10-15/h4-12,17-18H,3,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyGIUOEAQEYFAENZ-ZWKOTPCHSA-N
MW339.39 g/mol
LogP2.83
Rot. Bonds6

About ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (PubChem CID 135014634) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
PubChem CID135014634
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](Cc2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C20H21NO4/c1-3-25-20(23)18-17(13-14-7-5-4-6-8-14)19(22)21(18)15-9-11-16(24-2)12-10-15/h4-12,17-18H,3,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyGIUOEAQEYFAENZ-ZWKOTPCHSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 70322331
tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 10502489
[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 10625721
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate
CID 59026451

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (CID 135014634) is ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@H](Cc2ccccc2)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is GIUOEAQEYFAENZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-25-20(23)18-17(13-14-7-5-4-6-8-14)19(22)21(18)15-9-11-16(24-2)12-10-15/h4-12,17-18H,3,13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 135014634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).