tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate

C12H17NO3 — CID 86586103

IUPACtert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c(C=O)c1C
InChIInChI=1S/C12H17NO3/c1-8-6-13(10(7-14)9(8)2)11(15)16-12(3,4)5/h6-7H,1-5H3
InChIKeyAIVOYFQVTNBARM-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate

tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate (PubChem CID 86586103) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
PubChem CID86586103
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c(C=O)c1C
InChIInChI=1S/C12H17NO3/c1-8-6-13(10(7-14)9(8)2)11(15)16-12(3,4)5/h6-7H,1-5H3
InChIKeyAIVOYFQVTNBARM-UHFFFAOYSA-N
XLogP2.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate (CID 86586103) is tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c(C=O)c1C.
What is the InChIKey of tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate?
The InChIKey is AIVOYFQVTNBARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-6-13(10(7-14)9(8)2)11(15)16-12(3,4)5/h6-7H,1-5H3.
What are the key properties of tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate?
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate is sourced from PubChem (CID 86586103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).