methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate

C28H23N3O6 — CID 88787331

IUPACmethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1/C=N/OCc1ccccc1
InChIInChI=1S/C28H23N3O6/c1-36-28(35)23(19-12-6-3-7-13-19)30-22(16-29-37-17-18-10-4-2-5-11-18)24(27(30)34)31-25(32)20-14-8-9-15-21(20)26(31)33/h2-16,22-24H,17H2,1H3/b29-16+
InChIKeyZMEJHDZHBZGHSV-MUFRIFMGSA-N
MW497.51 g/mol
LogP2.98
Rot. Bonds8

About methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate

methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate (PubChem CID 88787331) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate
PubChem CID88787331
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Namemethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1/C=N/OCc1ccccc1
InChIInChI=1S/C28H23N3O6/c1-36-28(35)23(19-12-6-3-7-13-19)30-22(16-29-37-17-18-10-4-2-5-11-18)24(27(30)34)31-25(32)20-14-8-9-15-21(20)26(31)33/h2-16,22-24H,17H2,1H3/b29-16+
InChIKeyZMEJHDZHBZGHSV-MUFRIFMGSA-N
XLogP2.98
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate with MolForge

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Related Compounds

methyl 2-(3-hydroxy-2-oxo-4-phenylazetidin-1-yl)-2-phenylacetate
CID 20522495
benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate
CID 14306046
methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate
CID 101042517
methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 134927906
methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
CID 101189032
methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate
CID 20522505
benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate
CID 10973948
methyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylmethoxypent-4-enoate
CID 102031188
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate
CID 12066633
benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
CID 139406680
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate
CID 56615866

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate (CID 88787331) is methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1/C=N/OCc1ccccc1.
What is the InChIKey of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate?
The InChIKey is ZMEJHDZHBZGHSV-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-36-28(35)23(19-12-6-3-7-13-19)30-22(16-29-37-17-18-10-4-2-5-11-18)24(27(30)34)31-25(32)20-14-8-9-15-21(20)26(31)33/h2-16,22-24H,17H2,1H3/b29-16+.
What are the key properties of methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate?
methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate has a molecular weight of 497.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 88787331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).