methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate

C22H20N2O7 — CID 101189030

IUPACmethyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H20N2O7/c1-29-15-9-8-12(10-16(15)30-2)18-19(22(28)23(18)11-17(25)31-3)24-20(26)13-6-4-5-7-14(13)21(24)27/h4-10,18-19H,11H2,1-3H3/t18-,19+/m1/s1
InChIKeyFJZZQESHTNXARN-MOPGFXCFSA-N
MW424.41 g/mol
LogP1.42
Rot. Bonds6

About methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate

methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate (PubChem CID 101189030) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate
PubChem CID101189030
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Namemethyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H20N2O7/c1-29-15-9-8-12(10-16(15)30-2)18-19(22(28)23(18)11-17(25)31-3)24-20(26)13-6-4-5-7-14(13)21(24)27/h4-10,18-19H,11H2,1-3H3/t18-,19+/m1/s1
InChIKeyFJZZQESHTNXARN-MOPGFXCFSA-N
XLogP1.42
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate (CID 101189030) is methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate is COC(=O)CN1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate?
The InChIKey is FJZZQESHTNXARN-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-29-15-9-8-12(10-16(15)30-2)18-19(22(28)23(18)11-17(25)31-3)24-20(26)13-6-4-5-7-14(13)21(24)27/h4-10,18-19H,11H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate?
methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate has a molecular weight of 424.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 101189030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).