3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate

C24H25NO6 — CID 101355084

IUPAC3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)=N[C@@](C(=O)OC)(c2ccccc2)[C@H]1C(=O)OCC
InChIInChI=1S/C24H25NO6/c1-4-30-21(26)18-19(22(27)31-5-2)24(23(28)29-3,17-14-10-7-11-15-17)25-20(18)16-12-8-6-9-13-16/h6-15,18-19H,4-5H2,1-3H3/t18-,19+,24-/m0/s1
InChIKeyDRJAQGBNMZJKCK-GLDPYIMESA-N
MW423.47 g/mol
LogP2.92
Rot. Bonds7

About 3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate

3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 101355084) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID101355084
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)=N[C@@](C(=O)OC)(c2ccccc2)[C@H]1C(=O)OCC
InChIInChI=1S/C24H25NO6/c1-4-30-21(26)18-19(22(27)31-5-2)24(23(28)29-3,17-14-10-7-11-15-17)25-20(18)16-12-8-6-9-13-16/h6-15,18-19H,4-5H2,1-3H3/t18-,19+,24-/m0/s1
InChIKeyDRJAQGBNMZJKCK-GLDPYIMESA-N
XLogP2.92
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate (CID 101355084) is 3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate is CCOC(=O)[C@@H]1C(c2ccccc2)=N[C@@](C(=O)OC)(c2ccccc2)[C@H]1C(=O)OCC.
What is the InChIKey of 3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is DRJAQGBNMZJKCK-GLDPYIMESA-N. The full InChI is InChI=1S/C24H25NO6/c1-4-30-21(26)18-19(22(27)31-5-2)24(23(28)29-3,17-14-10-7-11-15-17)25-20(18)16-12-8-6-9-13-16/h6-15,18-19H,4-5H2,1-3H3/t18-,19+,24-/m0/s1.
What are the key properties of 3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate?
3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 101355084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).