dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate

C22H25NO4 — CID 101363936

IUPACdimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](Cc2ccccc2)CN(C)[C@@H]1c1ccccc1
InChIInChI=1S/C22H25NO4/c1-23-15-18(14-16-10-6-4-7-11-16)22(20(24)26-2,21(25)27-3)19(23)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyUTFDKHSEPBZGLO-RBUKOAKNSA-N
MW367.45 g/mol
LogP2.86
Rot. Bonds5

About dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate

dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate (PubChem CID 101363936) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate
PubChem CID101363936
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namedimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](Cc2ccccc2)CN(C)[C@@H]1c1ccccc1
InChIInChI=1S/C22H25NO4/c1-23-15-18(14-16-10-6-4-7-11-16)22(20(24)26-2,21(25)27-3)19(23)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyUTFDKHSEPBZGLO-RBUKOAKNSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate (CID 101363936) is dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](Cc2ccccc2)CN(C)[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate?
The InChIKey is UTFDKHSEPBZGLO-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H25NO4/c1-23-15-18(14-16-10-6-4-7-11-16)22(20(24)26-2,21(25)27-3)19(23)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate?
dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 101363936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).