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

C21H18N2O8 — CID 70448396

IUPAC[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
SMILESCOc1ccc(CN2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2OC(=O)O)c(OC)c1
InChIInChI=1S/C21H18N2O8/c1-29-12-8-7-11(15(9-12)30-2)10-22-19(26)16(20(22)31-21(27)28)23-17(24)13-5-3-4-6-14(13)18(23)25/h3-9,16,20H,10H2,1-2H3,(H,27,28)/t16-,20+/m1/s1
InChIKeyUUYVJBJFELWNCJ-UZLBHIALSA-N
MW426.38 g/mol
LogP1.73
Rot. Bonds6

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

[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate (PubChem CID 70448396) has the molecular formula C21H18N2O8 and a molecular weight of 426.38 g/mol. Its IUPAC name is [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
PubChem CID70448396
Molecular FormulaC21H18N2O8
Molecular Weight426.38 g/mol
Exact Mass426.11
IUPAC Name[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
SMILESCOc1ccc(CN2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2OC(=O)O)c(OC)c1
InChIInChI=1S/C21H18N2O8/c1-29-12-8-7-11(15(9-12)30-2)10-22-19(26)16(20(22)31-21(27)28)23-17(24)13-5-3-4-6-14(13)18(23)25/h3-9,16,20H,10H2,1-2H3,(H,27,28)/t16-,20+/m1/s1
InChIKeyUUYVJBJFELWNCJ-UZLBHIALSA-N
XLogP1.73
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
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 [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate (CID 70448396) is [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate is COc1ccc(CN2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2OC(=O)O)c(OC)c1.
What is the InChIKey of [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate?
The InChIKey is UUYVJBJFELWNCJ-UZLBHIALSA-N. The full InChI is InChI=1S/C21H18N2O8/c1-29-12-8-7-11(15(9-12)30-2)10-22-19(26)16(20(22)31-21(27)28)23-17(24)13-5-3-4-6-14(13)18(23)25/h3-9,16,20H,10H2,1-2H3,(H,27,28)/t16-,20+/m1/s1.
What are the key properties of [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate?
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate has a molecular weight of 426.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 70448396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).