1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate

C28H26N2O6 — CID 71527174

IUPAC1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate
SMILESCOC(=O)C1C/C(=C\c2ccccc2)N(C(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H26N2O6/c1-34-26(31)25-18-24(17-21-11-5-2-6-12-21)29(27(32)35-19-22-13-7-3-8-14-22)30(25)28(33)36-20-23-15-9-4-10-16-23/h2-17,25H,18-20H2,1H3/b24-17+
InChIKeyQJGZIQGPVOCLTN-JJIBRWJFSA-N
MW486.52 g/mol
LogP5.17
Rot. Bonds6

About 1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate

1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate (PubChem CID 71527174) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate
PubChem CID71527174
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate
SMILESCOC(=O)C1C/C(=C\c2ccccc2)N(C(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H26N2O6/c1-34-26(31)25-18-24(17-21-11-5-2-6-12-21)29(27(32)35-19-22-13-7-3-8-14-22)30(25)28(33)36-20-23-15-9-4-10-16-23/h2-17,25H,18-20H2,1H3/b24-17+
InChIKeyQJGZIQGPVOCLTN-JJIBRWJFSA-N
XLogP5.17
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
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1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate?
The IUPAC name of 1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate (CID 71527174) is 1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate is COC(=O)C1C/C(=C\c2ccccc2)N(C(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate?
The InChIKey is QJGZIQGPVOCLTN-JJIBRWJFSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-34-26(31)25-18-24(17-21-11-5-2-6-12-21)29(27(32)35-19-22-13-7-3-8-14-22)30(25)28(33)36-20-23-15-9-4-10-16-23/h2-17,25H,18-20H2,1H3/b24-17+.
What are the key properties of 1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate?
1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate has a molecular weight of 486.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate is sourced from PubChem (CID 71527174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).