methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate

C19H23NO3 — CID 86653108

IUPACmethyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate
SMILESCCc1c(C=O)c(C(=O)OC)c(C(C)C)n1Cc1ccccc1
InChIInChI=1S/C19H23NO3/c1-5-16-15(12-21)17(19(22)23-4)18(13(2)3)20(16)11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3
InChIKeyFUYNIVWBBLASIQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.82
Rot. Bonds6

About methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate

methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate (PubChem CID 86653108) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate
PubChem CID86653108
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate
SMILESCCc1c(C=O)c(C(=O)OC)c(C(C)C)n1Cc1ccccc1
InChIInChI=1S/C19H23NO3/c1-5-16-15(12-21)17(19(22)23-4)18(13(2)3)20(16)11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3
InChIKeyFUYNIVWBBLASIQ-UHFFFAOYSA-N
XLogP3.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate
CID 101336368
ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
CID 88945946
dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate
CID 102154790
ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 11198830
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate
CID 59170459
dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate
CID 102386187
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
methyl 1-benzyl-5-methoxy-2-phenylbenzimidazole-4-carboxylate
CID 66899503
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate (CID 86653108) is methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate is CCc1c(C=O)c(C(=O)OC)c(C(C)C)n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is FUYNIVWBBLASIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-5-16-15(12-21)17(19(22)23-4)18(13(2)3)20(16)11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3.
What are the key properties of methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate?
methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 86653108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).