[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate

C22H19NO8 — CID 1020607

IUPAC[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCCOC(=O)CN1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H19NO8/c1-2-29-16(24)13-23-19(25)17(30-21(27)14-9-5-3-6-10-14)18(20(23)26)31-22(28)15-11-7-4-8-12-15/h3-12,17-18H,2,13H2,1H3/t17-,18-/m1/s1
InChIKeyKZLDWBSCYBHPAW-QZTJIDSGSA-N
MW425.39 g/mol
LogP1.37
Rot. Bonds7

About [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate

[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate (PubChem CID 1020607) has the molecular formula C22H19NO8 and a molecular weight of 425.39 g/mol. Its IUPAC name is [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
PubChem CID1020607
Molecular FormulaC22H19NO8
Molecular Weight425.39 g/mol
Exact Mass425.11
IUPAC Name[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCCOC(=O)CN1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H19NO8/c1-2-29-16(24)13-23-19(25)17(30-21(27)14-9-5-3-6-10-14)18(20(23)26)31-22(28)15-11-7-4-8-12-15/h3-12,17-18H,2,13H2,1H3/t17-,18-/m1/s1
InChIKeyKZLDWBSCYBHPAW-QZTJIDSGSA-N
XLogP1.37
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126299270
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
CID 158970570
CID 158970570
[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126313618
2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
CID 101269031
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate
CID 98570638
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126284826
ethyl 2-[(4R)-3-benzyl-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]acetate
CID 95242706
ethyl 2-(3-oxo-5-phenyl-1,4-thiazin-4-yl)acetate
CID 56766415

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The IUPAC name of [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate (CID 1020607) is [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate is CCOC(=O)CN1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O.
What is the InChIKey of [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The InChIKey is KZLDWBSCYBHPAW-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H19NO8/c1-2-29-16(24)13-23-19(25)17(30-21(27)14-9-5-3-6-10-14)18(20(23)26)31-22(28)15-11-7-4-8-12-15/h3-12,17-18H,2,13H2,1H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate has a molecular weight of 425.39 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 1020607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).