ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate

C28H35NO7 — CID 102197100

IUPACethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
SMILESCCOC(=O)[C@]1(COCc2ccccc2)C(CC(=O)OC(C)(C)C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C28H35NO7/c1-6-35-26(32)28(19-34-18-21-10-8-7-9-11-21)23(16-24(30)36-27(2,3)4)25(31)29(28)17-20-12-14-22(33-5)15-13-20/h7-15,23H,6,16-19H2,1-5H3/t23?,28-/m0/s1
InChIKeyUJCGKLQYLXSTLK-WOKNPCPGSA-N
MW497.59 g/mol
LogP3.90
Rot. Bonds11

About ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate

ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate (PubChem CID 102197100) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
PubChem CID102197100
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Nameethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
SMILESCCOC(=O)[C@]1(COCc2ccccc2)C(CC(=O)OC(C)(C)C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C28H35NO7/c1-6-35-26(32)28(19-34-18-21-10-8-7-9-11-21)23(16-24(30)36-27(2,3)4)25(31)29(28)17-20-12-14-22(33-5)15-13-20/h7-15,23H,6,16-19H2,1-5H3/t23?,28-/m0/s1
InChIKeyUJCGKLQYLXSTLK-WOKNPCPGSA-N
XLogP3.90
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 24767024
1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 25171944
(4R,5R)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426933
tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate
CID 101033497
(1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 16679990
1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 118594532
benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 22013809
tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate
CID 11027834
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308
ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192
ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate
CID 142713011
ethyl (2R,3R)-1-benzyl-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methyl-4-oxoazetidine-2-carboxylate
CID 132571967

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate (CID 102197100) is ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate is CCOC(=O)[C@]1(COCc2ccccc2)C(CC(=O)OC(C)(C)C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate?
The InChIKey is UJCGKLQYLXSTLK-WOKNPCPGSA-N. The full InChI is InChI=1S/C28H35NO7/c1-6-35-26(32)28(19-34-18-21-10-8-7-9-11-21)23(16-24(30)36-27(2,3)4)25(31)29(28)17-20-12-14-22(33-5)15-13-20/h7-15,23H,6,16-19H2,1-5H3/t23?,28-/m0/s1.
What are the key properties of ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate?
ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate is sourced from PubChem (CID 102197100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).