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

C20H19NO3 — CID 5459690

IUPAC(2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid
SMILESC[C@]1(C(=O)O)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-20(19(23)24)13-12-17(14-15-8-4-2-5-9-15)21(20)18(22)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3,(H,23,24)/t17-,20+/m0/s1
InChIKeyBDYVRLGWIJBZHE-FXAWDEMLSA-N
MW321.38 g/mol
LogP3.15
Rot. Bonds4

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

(2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid (PubChem CID 5459690) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid
PubChem CID5459690
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid
SMILESC[C@]1(C(=O)O)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-20(19(23)24)13-12-17(14-15-8-4-2-5-9-15)21(20)18(22)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3,(H,23,24)/t17-,20+/m0/s1
InChIKeyBDYVRLGWIJBZHE-FXAWDEMLSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid?
The IUPAC name of (2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid (CID 5459690) is (2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for (2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for (2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid is C[C@]1(C(=O)O)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1.
What is the InChIKey of (2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid?
The InChIKey is BDYVRLGWIJBZHE-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20(19(23)24)13-12-17(14-15-8-4-2-5-9-15)21(20)18(22)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3,(H,23,24)/t17-,20+/m0/s1.
What are the key properties of (2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid?
(2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-benzoyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 5459690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).