[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate

C26H22N2O6 — CID 126295440

IUPAC[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCN(C)c1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H22N2O6/c1-27(2)19-13-15-20(16-14-19)28-23(29)21(33-25(31)17-9-5-3-6-10-17)22(24(28)30)34-26(32)18-11-7-4-8-12-18/h3-16,21-22H,1-2H3/t21-,22+
InChIKeyFPTRXFGIHZELHL-SZPZYZBQSA-N
MW458.47 g/mol
LogP3.08
Rot. Bonds6

About [(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate

[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate (PubChem CID 126295440) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is [(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate
PubChem CID126295440
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCN(C)c1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H22N2O6/c1-27(2)19-13-15-20(16-14-19)28-23(29)21(33-25(31)17-9-5-3-6-10-17)22(24(28)30)34-26(32)18-11-7-4-8-12-18/h3-16,21-22H,1-2H3/t21-,22+
InChIKeyFPTRXFGIHZELHL-SZPZYZBQSA-N
XLogP3.08
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126299270
[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126313618
[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126301093
[(3R,4R)-4-benzoyloxy-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126309214
[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126284826
[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306170
[(3R,4R)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306160
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2865708
4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 51656438
methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27762789

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate?
The IUPAC name of [(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate (CID 126295440) is [(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate is CN(C)c1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of [(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate?
The InChIKey is FPTRXFGIHZELHL-SZPZYZBQSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-27(2)19-13-15-20(16-14-19)28-23(29)21(33-25(31)17-9-5-3-6-10-17)22(24(28)30)34-26(32)18-11-7-4-8-12-18/h3-16,21-22H,1-2H3/t21-,22+.
What are the key properties of [(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate?
[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate has a molecular weight of 458.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 126295440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).