tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate

C13H22NO2+ — CID 58398287

IUPACtert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1=CCC=C1C(C)(C)C
InChIInChI=1S/C13H22NO2/c1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6/h8-9H,7H2,1-6H3/q+1
InChIKeyCGIUNLFDXHOADP-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.34
Rot. Bonds

About tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate

tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate (PubChem CID 58398287) has the molecular formula C13H22NO2+ and a molecular weight of 224.32 g/mol. Its IUPAC name is tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate
PubChem CID58398287
Molecular FormulaC13H22NO2+
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Nametert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1=CCC=C1C(C)(C)C
InChIInChI=1S/C13H22NO2/c1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6/h8-9H,7H2,1-6H3/q+1
InChIKeyCGIUNLFDXHOADP-UHFFFAOYSA-N
XLogP3.34
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate (CID 58398287) is tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1=CCC=C1C(C)(C)C.
What is the InChIKey of tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate?
The InChIKey is CGIUNLFDXHOADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO2/c1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6/h8-9H,7H2,1-6H3/q+1.
What are the key properties of tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate?
tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate has a molecular weight of 224.32 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-tert-butyl-3H-pyrrol-1-ium-1-carboxylate is sourced from PubChem (CID 58398287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).