tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate

C17H19NO4 — CID 86646208

IUPACtert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate
SMILESCOc1ccc(-c2cc(C=O)cn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(20)18-10-12(11-19)9-15(18)13-5-7-14(21-4)8-6-13/h5-11H,1-4H3
InChIKeyOTJWVFPJCHUIPV-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate

tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate (PubChem CID 86646208) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate
PubChem CID86646208
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nametert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate
SMILESCOc1ccc(-c2cc(C=O)cn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(20)18-10-12(11-19)9-15(18)13-5-7-14(21-4)8-6-13/h5-11H,1-4H3
InChIKeyOTJWVFPJCHUIPV-UHFFFAOYSA-N
XLogP3.76
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate
CID 68634638
tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate
CID 46784525
tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate
CID 169499987
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 5-methoxy-7-methylindole-1-carboxylate
CID 100913508
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium
CID 132555591
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
5-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrole-3-carbaldehyde
CID 164883807
ditert-butyl 4-chloropyrrole-1,2-dicarboxylate
CID 133063086
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate (CID 86646208) is tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate is COc1ccc(-c2cc(C=O)cn2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate?
The InChIKey is OTJWVFPJCHUIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)22-16(20)18-10-12(11-19)9-15(18)13-5-7-14(21-4)8-6-13/h5-11H,1-4H3.
What are the key properties of tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate?
tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-2-(4-methoxyphenyl)pyrrole-1-carboxylate is sourced from PubChem (CID 86646208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).