dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate

C17H19NO4 — CID 12027886

IUPACdimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(C(C)c2ccccc2)c1C
InChIInChI=1S/C17H19NO4/c1-11(13-8-6-5-7-9-13)18-12(2)14(16(19)21-3)10-15(18)17(20)22-4/h5-11H,1-4H3
InChIKeyIPVVBOOVOMTCON-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.98
Rot. Bonds4

About dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate

dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate (PubChem CID 12027886) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate
PubChem CID12027886
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namedimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(C(C)c2ccccc2)c1C
InChIInChI=1S/C17H19NO4/c1-11(13-8-6-5-7-9-13)18-12(2)14(16(19)21-3)10-15(18)17(20)22-4/h5-11H,1-4H3
InChIKeyIPVVBOOVOMTCON-UHFFFAOYSA-N
XLogP2.98
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate 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

tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
CID 78861224
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 123902718
[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone
CID 94097550
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 154028600
ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 1201653
propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
CID 78852657
1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 62109452

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate (CID 12027886) is dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(C(C)c2ccccc2)c1C.
What is the InChIKey of dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate?
The InChIKey is IPVVBOOVOMTCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11(13-8-6-5-7-9-13)18-12(2)14(16(19)21-3)10-15(18)17(20)22-4/h5-11H,1-4H3.
What are the key properties of dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate?
dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 12027886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).