tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate

C13H20N4O5 — CID 18712631

IUPACtert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)no[n+]1[O-]
InChIInChI=1S/C13H20N4O5/c1-9-10(14-22-17(9)20)11(18)15-5-7-16(8-6-15)12(19)21-13(2,3)4/h5-8H2,1-4H3
InChIKeyUUYAKCPCVOPRGR-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.31
Rot. Bonds1

About tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate (PubChem CID 18712631) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate
PubChem CID18712631
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Nametert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)no[n+]1[O-]
InChIInChI=1S/C13H20N4O5/c1-9-10(14-22-17(9)20)11(18)15-5-7-16(8-6-15)12(19)21-13(2,3)4/h5-8H2,1-4H3
InChIKeyUUYAKCPCVOPRGR-UHFFFAOYSA-N
XLogP0.31
TPSA102.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752758
tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 104933218
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate
CID 46857942
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
tert-butyl 4-(1H-indazole-3-carbonyl)piperazine-1-carboxylate
CID 31517577
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate (CID 18712631) is tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate is Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)no[n+]1[O-].
What is the InChIKey of tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is UUYAKCPCVOPRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-9-10(14-22-17(9)20)11(18)15-5-7-16(8-6-15)12(19)21-13(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 18712631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).