tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate

C14H22N3O3+ — CID 58736710

IUPACtert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc[n+]2O)CC1
InChIInChI=1S/C14H22N3O3/c1-14(2,3)20-13(18)16-10-8-15(9-11-16)12-6-4-5-7-17(12)19/h4-7,19H,8-11H2,1-3H3/q+1
InChIKeyUGIKLIXCEUQARF-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.27
Rot. Bonds1

About tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate

tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate (PubChem CID 58736710) has the molecular formula C14H22N3O3+ and a molecular weight of 280.35 g/mol. Its IUPAC name is tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate
PubChem CID58736710
Molecular FormulaC14H22N3O3+
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Nametert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc[n+]2O)CC1
InChIInChI=1S/C14H22N3O3/c1-14(2,3)20-13(18)16-10-8-15(9-11-16)12-6-4-5-7-17(12)19/h4-7,19H,8-11H2,1-3H3/q+1
InChIKeyUGIKLIXCEUQARF-UHFFFAOYSA-N
XLogP1.27
TPSA56.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate (CID 58736710) is tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc[n+]2O)CC1.
What is the InChIKey of tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate?
The InChIKey is UGIKLIXCEUQARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3O3/c1-14(2,3)20-13(18)16-10-8-15(9-11-16)12-6-4-5-7-17(12)19/h4-7,19H,8-11H2,1-3H3/q+1.
What are the key properties of tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-hydroxypyridin-1-ium-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58736710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).