tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate

C11H17NO3 — CID 155822668

IUPACtert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1(C)C=O
InChIInChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-7-5-6-11(12,4)8-13/h5-6,8H,7H2,1-4H3
InChIKeyVOZKGADERGXAFT-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.75
Rot. Bonds1

About tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate

tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate (PubChem CID 155822668) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate
PubChem CID155822668
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1(C)C=O
InChIInChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-7-5-6-11(12,4)8-13/h5-6,8H,7H2,1-4H3
InChIKeyVOZKGADERGXAFT-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate (CID 155822668) is tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC1(C)C=O.
What is the InChIKey of tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate?
The InChIKey is VOZKGADERGXAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-7-5-6-11(12,4)8-13/h5-6,8H,7H2,1-4H3.
What are the key properties of tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate?
tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formyl-5-methyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 155822668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).