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

C16H19NO4 — CID 5459719

IUPACdimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
SMILESCOC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H19NO4/c1-12-9-10-16(14(18)20-2,17(12)15(19)21-3)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3/t12-,16+/m1/s1
InChIKeyRBMLINUVZGGVIR-WBMJQRKESA-N
MW289.33 g/mol
LogP2.17
Rot. Bonds3

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

dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate (PubChem CID 5459719) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
PubChem CID5459719
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namedimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
SMILESCOC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C16H19NO4/c1-12-9-10-16(14(18)20-2,17(12)15(19)21-3)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3/t12-,16+/m1/s1
InChIKeyRBMLINUVZGGVIR-WBMJQRKESA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate (CID 5459719) is dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate is COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate?
The InChIKey is RBMLINUVZGGVIR-WBMJQRKESA-N. The full InChI is InChI=1S/C16H19NO4/c1-12-9-10-16(14(18)20-2,17(12)15(19)21-3)11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate?
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate is sourced from PubChem (CID 5459719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).