methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate

C23H21N3O6 — CID 101042517

IUPACmethyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate
SMILESCOC(=O)C(C)/N=C/[C@H]1[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C23H21N3O6/c1-13(23(30)32-3)24-12-18-19(22(29)25(18)14-8-10-15(31-2)11-9-14)26-20(27)16-6-4-5-7-17(16)21(26)28/h4-13,18-19H,1-3H3/b24-12+/t13?,18-,19+/m0/s1
InChIKeyABIPOCLMKJLMPI-KNGQLHATSA-N
MW435.44 g/mol
LogP1.71
Rot. Bonds6

About methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate

methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate (PubChem CID 101042517) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate
PubChem CID101042517
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Namemethyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate
SMILESCOC(=O)C(C)/N=C/[C@H]1[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C23H21N3O6/c1-13(23(30)32-3)24-12-18-19(22(29)25(18)14-8-10-15(31-2)11-9-14)26-20(27)16-6-4-5-7-17(16)21(26)28/h4-13,18-19H,1-3H3/b24-12+/t13?,18-,19+/m0/s1
InChIKeyABIPOCLMKJLMPI-KNGQLHATSA-N
XLogP1.71
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate with MolForge

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Related Compounds

3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
methyl 2-[(4-methoxyphenyl)methylideneamino]propanoate
CID 13240768
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443
methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate
CID 8811905
2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102597639
methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate
CID 88787331
4-(4-methoxyphenyl)-N-(2-methylpropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 53384175
(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 12694474
N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 101067139
(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate?
The IUPAC name of methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate (CID 101042517) is methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate.
What is the SMILES notation for methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate?
The canonical SMILES for methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate is COC(=O)C(C)/N=C/[C@H]1[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate?
The InChIKey is ABIPOCLMKJLMPI-KNGQLHATSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-13(23(30)32-3)24-12-18-19(22(29)25(18)14-8-10-15(31-2)11-9-14)26-20(27)16-6-4-5-7-17(16)21(26)28/h4-13,18-19H,1-3H3/b24-12+/t13?,18-,19+/m0/s1.
What are the key properties of methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate?
methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate has a molecular weight of 435.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methylideneamino]propanoate is sourced from PubChem (CID 101042517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).