tert-butyl pyridin-1-ium-1-yl carbonate

C10H14NO3+ — CID 58571672

IUPACtert-butyl pyridin-1-ium-1-yl carbonate
SMILESCC(C)(C)OC(=O)O[n+]1ccccc1
InChIInChI=1S/C10H14NO3/c1-10(2,3)13-9(12)14-11-7-5-4-6-8-11/h4-8H,1-3H3/q+1
InChIKeyYGVQHLOJNFUBDO-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.34
Rot. Bonds1

About tert-butyl pyridin-1-ium-1-yl carbonate

tert-butyl pyridin-1-ium-1-yl carbonate (PubChem CID 58571672) has the molecular formula C10H14NO3+ and a molecular weight of 196.23 g/mol. Its IUPAC name is tert-butyl pyridin-1-ium-1-yl carbonate.

Molecular Properties

Compound Nametert-butyl pyridin-1-ium-1-yl carbonate
PubChem CID58571672
Molecular FormulaC10H14NO3+
Molecular Weight196.23 g/mol
Exact Mass196.10
IUPAC Nametert-butyl pyridin-1-ium-1-yl carbonate
SMILESCC(C)(C)OC(=O)O[n+]1ccccc1
InChIInChI=1S/C10H14NO3/c1-10(2,3)13-9(12)14-11-7-5-4-6-8-11/h4-8H,1-3H3/q+1
InChIKeyYGVQHLOJNFUBDO-UHFFFAOYSA-N
XLogP1.34
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 pyridin-1-ium-1-yl carbonate?
The IUPAC name of tert-butyl pyridin-1-ium-1-yl carbonate (CID 58571672) is tert-butyl pyridin-1-ium-1-yl carbonate.
What is the SMILES notation for tert-butyl pyridin-1-ium-1-yl carbonate?
The canonical SMILES for tert-butyl pyridin-1-ium-1-yl carbonate is CC(C)(C)OC(=O)O[n+]1ccccc1.
What is the InChIKey of tert-butyl pyridin-1-ium-1-yl carbonate?
The InChIKey is YGVQHLOJNFUBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO3/c1-10(2,3)13-9(12)14-11-7-5-4-6-8-11/h4-8H,1-3H3/q+1.
What are the key properties of tert-butyl pyridin-1-ium-1-yl carbonate?
tert-butyl pyridin-1-ium-1-yl carbonate has a molecular weight of 196.23 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyridin-1-ium-1-yl carbonate is sourced from PubChem (CID 58571672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).