tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate

C12H20NO3+ — CID 22120195

IUPACtert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)[N+]12CCCC1C(=O)CC2
InChIInChI=1S/C12H20NO3/c1-12(2,3)16-11(15)13-7-4-5-9(13)10(14)6-8-13/h9H,4-8H2,1-3H3/q+1
InChIKeyOENDHYOUCBHJCN-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.87
Rot. Bonds

About tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate

tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate (PubChem CID 22120195) has the molecular formula C12H20NO3+ and a molecular weight of 226.30 g/mol. Its IUPAC name is tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate
PubChem CID22120195
Molecular FormulaC12H20NO3+
Molecular Weight226.30 g/mol
Exact Mass226.14
IUPAC Nametert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)[N+]12CCCC1C(=O)CC2
InChIInChI=1S/C12H20NO3/c1-12(2,3)16-11(15)13-7-4-5-9(13)10(14)6-8-13/h9H,4-8H2,1-3H3/q+1
InChIKeyOENDHYOUCBHJCN-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate?
The IUPAC name of tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate (CID 22120195) is tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate is CC(C)(C)OC(=O)[N+]12CCCC1C(=O)CC2.
What is the InChIKey of tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate?
The InChIKey is OENDHYOUCBHJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3/c1-12(2,3)16-11(15)13-7-4-5-9(13)10(14)6-8-13/h9H,4-8H2,1-3H3/q+1.
What are the key properties of tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate?
tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate has a molecular weight of 226.30 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate is sourced from PubChem (CID 22120195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).