tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate

C20H22N4O4 — CID 25194500

IUPACtert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nnc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C20H22N4O4/c1-20(2,3)28-19(27)23-10-8-12(9-11-23)24-16-15(21-22-24)17(25)13-6-4-5-7-14(13)18(16)26/h4-7,12H,8-11H2,1-3H3
InChIKeyMOUIRKIYQQVOCJ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate (PubChem CID 25194500) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
PubChem CID25194500
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nametert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nnc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C20H22N4O4/c1-20(2,3)28-19(27)23-10-8-12(9-11-23)24-16-15(21-22-24)17(25)13-6-4-5-7-14(13)18(16)26/h4-7,12H,8-11H2,1-3H3
InChIKeyMOUIRKIYQQVOCJ-UHFFFAOYSA-N
XLogP2.63
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate
CID 155354427
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
5-ethyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 125452272
tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
CID 67472855
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580855
tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate
CID 155352463
tert-butyl 4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carboxylate
CID 11255100
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate (CID 25194500) is tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nnc3c2C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate?
The InChIKey is MOUIRKIYQQVOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-20(2,3)28-19(27)23-10-8-12(9-11-23)24-16-15(21-22-24)17(25)13-6-4-5-7-14(13)18(16)26/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 25194500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).