tert-butyl azetidine-1-carboxylate;tetrabutylazanium

C24H51N2O2+ — CID 162104509

IUPACtert-butyl azetidine-1-carboxylate;tetrabutylazanium
SMILESCC(C)(C)OC(=O)N1CCC1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C8H15NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2,3)11-7(10)9-5-4-6-9/h5-16H2,1-4H3;4-6H2,1-3H3/q+1;
InChIKeyZFIBKIDBTGDANM-UHFFFAOYSA-N
MW399.68 g/mol
LogP6.63
Rot. Bonds12

About tert-butyl azetidine-1-carboxylate;tetrabutylazanium

tert-butyl azetidine-1-carboxylate;tetrabutylazanium (PubChem CID 162104509) has the molecular formula C24H51N2O2+ and a molecular weight of 399.68 g/mol. Its IUPAC name is tert-butyl azetidine-1-carboxylate;tetrabutylazanium.

Molecular Properties

Compound Nametert-butyl azetidine-1-carboxylate;tetrabutylazanium
PubChem CID162104509
Molecular FormulaC24H51N2O2+
Molecular Weight399.68 g/mol
Exact Mass399.39
IUPAC Nametert-butyl azetidine-1-carboxylate;tetrabutylazanium
SMILESCC(C)(C)OC(=O)N1CCC1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C8H15NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2,3)11-7(10)9-5-4-6-9/h5-16H2,1-4H3;4-6H2,1-3H3/q+1;
InChIKeyZFIBKIDBTGDANM-UHFFFAOYSA-N
XLogP6.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.68
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate
CID 139299125
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate
CID 154554278
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
CID 15418755
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate
CID 125425975
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
butane;tert-butyl piperazine-1-carboxylate
CID 170170212

Frequently Asked Questions

What is the IUPAC name of tert-butyl azetidine-1-carboxylate;tetrabutylazanium?
The IUPAC name of tert-butyl azetidine-1-carboxylate;tetrabutylazanium (CID 162104509) is tert-butyl azetidine-1-carboxylate;tetrabutylazanium.
What is the SMILES notation for tert-butyl azetidine-1-carboxylate;tetrabutylazanium?
The canonical SMILES for tert-butyl azetidine-1-carboxylate;tetrabutylazanium is CC(C)(C)OC(=O)N1CCC1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tert-butyl azetidine-1-carboxylate;tetrabutylazanium?
The InChIKey is ZFIBKIDBTGDANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C8H15NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2,3)11-7(10)9-5-4-6-9/h5-16H2,1-4H3;4-6H2,1-3H3/q+1;.
What are the key properties of tert-butyl azetidine-1-carboxylate;tetrabutylazanium?
tert-butyl azetidine-1-carboxylate;tetrabutylazanium has a molecular weight of 399.68 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl azetidine-1-carboxylate;tetrabutylazanium is sourced from PubChem (CID 162104509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).