triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate

C25H29NO6 — CID 71376205

IUPACtriethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C(c2ccccc2)N(c2ccccc2)C1C(=O)OCC
InChIInChI=1S/C25H29NO6/c1-4-30-23(27)19-20(24(28)31-5-2)22(25(29)32-6-3)26(18-15-11-8-12-16-18)21(19)17-13-9-7-10-14-17/h7-16,19-22H,4-6H2,1-3H3
InChIKeyCCLRGVNYUFPPFA-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.54
Rot. Bonds8

About triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate

triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate (PubChem CID 71376205) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate
PubChem CID71376205
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Nametriethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C(c2ccccc2)N(c2ccccc2)C1C(=O)OCC
InChIInChI=1S/C25H29NO6/c1-4-30-23(27)19-20(24(28)31-5-2)22(25(29)32-6-3)26(18-15-11-8-12-16-18)21(19)17-13-9-7-10-14-17/h7-16,19-22H,4-6H2,1-3H3
InChIKeyCCLRGVNYUFPPFA-UHFFFAOYSA-N
XLogP3.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.54
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 triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate (CID 71376205) is triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate is CCOC(=O)C1C(C(=O)OCC)C(c2ccccc2)N(c2ccccc2)C1C(=O)OCC.
What is the InChIKey of triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate?
The InChIKey is CCLRGVNYUFPPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-4-30-23(27)19-20(24(28)31-5-2)22(25(29)32-6-3)26(18-15-11-8-12-16-18)21(19)17-13-9-7-10-14-17/h7-16,19-22H,4-6H2,1-3H3.
What are the key properties of triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate?
triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate has a molecular weight of 439.51 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1,5-diphenylpyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 71376205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).