methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate

C21H21NO3 — CID 5459718

IUPACmethyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-16-13-14-21(20(24)25-2,15-17-9-5-3-6-10-17)22(16)19(23)18-11-7-4-8-12-18/h3-14,16H,15H2,1-2H3/t16-,21+/m1/s1
InChIKeyPNZLTMOLEPXZMH-IERDGZPVSA-N
MW335.40 g/mol
LogP3.24
Rot. Bonds4

About methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate

methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate (PubChem CID 5459718) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
PubChem CID5459718
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-16-13-14-21(20(24)25-2,15-17-9-5-3-6-10-17)22(16)19(23)18-11-7-4-8-12-18/h3-14,16H,15H2,1-2H3/t16-,21+/m1/s1
InChIKeyPNZLTMOLEPXZMH-IERDGZPVSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate?
The IUPAC name of methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate (CID 5459718) is methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate.
What is the SMILES notation for methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate?
The canonical SMILES for methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate?
The InChIKey is PNZLTMOLEPXZMH-IERDGZPVSA-N. The full InChI is InChI=1S/C21H21NO3/c1-16-13-14-21(20(24)25-2,15-17-9-5-3-6-10-17)22(16)19(23)18-11-7-4-8-12-18/h3-14,16H,15H2,1-2H3/t16-,21+/m1/s1.
What are the key properties of methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate?
methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate is sourced from PubChem (CID 5459718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).