dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate

C16H17NO4 — CID 11818528

IUPACdimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccccc2)c1C
InChIInChI=1S/C16H17NO4/c1-11-13(15(18)20-2)9-14(16(19)21-3)17(11)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3
InChIKeyXBIJXGGHFFTTCY-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.42
Rot. Bonds4

About dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate

dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate (PubChem CID 11818528) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
PubChem CID11818528
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namedimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccccc2)c1C
InChIInChI=1S/C16H17NO4/c1-11-13(15(18)20-2)9-14(16(19)21-3)17(11)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3
InChIKeyXBIJXGGHFFTTCY-UHFFFAOYSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 73294103
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126
methyl 6-benzylthieno[2,3-b]pyrrole-5-carboxylate
CID 6625222
dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate
CID 12027886
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062553
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate
CID 101456575

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate (CID 11818528) is dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(Cc2ccccc2)c1C.
What is the InChIKey of dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate?
The InChIKey is XBIJXGGHFFTTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-13(15(18)20-2)9-14(16(19)21-3)17(11)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3.
What are the key properties of dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate?
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate is sourced from PubChem (CID 11818528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).