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

C12H20NO3+ — CID 19691020

IUPACtert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)[N+]12CCCC1CCC2=O
InChIInChI=1S/C12H20NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)6-7-10(13)14/h9H,4-8H2,1-3H3/q+1
InChIKeyLVDBPEIEHDRDNL-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.22
Rot. Bonds

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

tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate (PubChem CID 19691020) has the molecular formula C12H20NO3+ and a molecular weight of 226.30 g/mol. Its IUPAC name is tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate
PubChem CID19691020
Molecular FormulaC12H20NO3+
Molecular Weight226.30 g/mol
Exact Mass226.14
IUPAC Nametert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)[N+]12CCCC1CCC2=O
InChIInChI=1S/C12H20NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)6-7-10(13)14/h9H,4-8H2,1-3H3/q+1
InChIKeyLVDBPEIEHDRDNL-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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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Related Compounds

Tert-butyl 2-oxoazocane-1-carboxylate
CID 14267853
tert-butyl (2R)-2-ethyl-5-oxopyrrolidine-1-carboxylate
CID 58134991
tert-butyl (2R)-2-butyl-5-oxopyrrolidine-1-carboxylate
CID 10243413
Tert-butyl 2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 68765688
Tert-butyl 2-oxo-5-propylpyrrolidine-1-carboxylate
CID 74964308
tert-butyl 6-ethyl-2-methyl-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 91142898
tert-butyl (2S)-2-ethyl-5-oxopyrrolidine-1-carboxylate
CID 123892363
Tert-butyl 2-ethyl-5-oxopyrrolidine-1-carboxylate
CID 135215802
4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid
CID 141084491
Tert-butyl 2-(1-methyl-5-oxopyrrolidin-3-yl)pyrrolidine-1-carboxylate
CID 141787560
Tert-butyl 2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate;propane
CID 145597347
tert-butyl (5S)-2-oxo-5-propylpyrrolidine-1-carboxylate
CID 166154162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate?
The IUPAC name of tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate (CID 19691020) is tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate is CC(C)(C)OC(=O)[N+]12CCCC1CCC2=O.
What is the InChIKey of tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate?
The InChIKey is LVDBPEIEHDRDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)6-7-10(13)14/h9H,4-8H2,1-3H3/q+1.
What are the key properties of tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate?
tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate has a molecular weight of 226.30 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-4-ium-4-carboxylate is sourced from PubChem (CID 19691020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).