2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate

C21H23NO4 — CID 135068259

IUPAC2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](C(=O)OC)[C@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-26-21(24)18-14-17(20(23)25-2)19(15-10-6-4-7-11-15)22(18)16-12-8-5-9-13-16/h4-13,17-19H,3,14H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyWSKYYZCLTRWDAH-OTWHNJEPSA-N
MW353.42 g/mol
LogP3.36
Rot. Bonds5

About 2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate

2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate (PubChem CID 135068259) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate
PubChem CID135068259
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](C(=O)OC)[C@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-26-21(24)18-14-17(20(23)25-2)19(15-10-6-4-7-11-15)22(18)16-12-8-5-9-13-16/h4-13,17-19H,3,14H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyWSKYYZCLTRWDAH-OTWHNJEPSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate (CID 135068259) is 2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@H]1C[C@H](C(=O)OC)[C@H](c2ccccc2)N1c1ccccc1.
What is the InChIKey of 2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is WSKYYZCLTRWDAH-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-26-21(24)18-14-17(20(23)25-2)19(15-10-6-4-7-11-15)22(18)16-12-8-5-9-13-16/h4-13,17-19H,3,14H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of 2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 135068259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).