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

C15H17NO3 — CID 5459721

IUPAC(2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid
SMILESCC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H17NO3/c1-11-8-9-15(14(18)19,16(11)12(2)17)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,19)/t11-,15+/m1/s1
InChIKeyLAYFCLYEMCJTRA-ABAIWWIYSA-N
MW259.30 g/mol
LogP1.86
Rot. Bonds3

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

(2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid (PubChem CID 5459721) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid
PubChem CID5459721
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name(2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid
SMILESCC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H17NO3/c1-11-8-9-15(14(18)19,16(11)12(2)17)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,19)/t11-,15+/m1/s1
InChIKeyLAYFCLYEMCJTRA-ABAIWWIYSA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-Acetyl-L-phenylalanine
CID 74839
Nateglinide
CID 5311309
L-alanyl-L-phenylalanine
CID 96814
Val-Phe
CID 6993120
Afalanine
CID 2000
Phenylacetyl-L-phenylalanine
CID 47579
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
Glycyl-L-phenylalanine
CID 92953
Leu-phe
CID 6992310
N-Acetyl-4-fluorophenylalanine
CID 2733295
ent-Nateglinide
CID 60026
N-oleoyl phenylalanine
CID 52922059

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid?
The IUPAC name of (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid (CID 5459721) is (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid is CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid?
The InChIKey is LAYFCLYEMCJTRA-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-8-9-15(14(18)19,16(11)12(2)17)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,19)/t11-,15+/m1/s1.
What are the key properties of (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid?
(2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 5459721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).