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

C15H19NO2 — CID 5459728

IUPACmethyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C
InChIInChI=1S/C15H19NO2/c1-15(14(17)18-3)10-9-13(16(15)2)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3/t13-,15+/m0/s1
InChIKeyKFJSYAGPQADKGX-DZGCQCFKSA-N
MW245.32 g/mol
LogP2.03
Rot. Bonds3

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

methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate (PubChem CID 5459728) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate
PubChem CID5459728
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C
InChIInChI=1S/C15H19NO2/c1-15(14(17)18-3)10-9-13(16(15)2)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3/t13-,15+/m0/s1
InChIKeyKFJSYAGPQADKGX-DZGCQCFKSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate?
The IUPAC name of methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate (CID 5459728) is methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate.
What is the SMILES notation for methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate?
The canonical SMILES for methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate is COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C.
What is the InChIKey of methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate?
The InChIKey is KFJSYAGPQADKGX-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(14(17)18-3)10-9-13(16(15)2)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate?
methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate is sourced from PubChem (CID 5459728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).