tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate

C16H22BrN3O4 — CID 177063178

IUPACtert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
SMILESCn1nc(Br)c2c1C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C16H22BrN3O4/c1-15(2,3)24-14(22)20-7-5-16(6-8-20)9-10(21)11-12(23-16)13(17)18-19(11)4/h5-9H2,1-4H3
InChIKeyRGSZAMQIRRRNNM-UHFFFAOYSA-N
MW400.27 g/mol
LogP2.92
Rot. Bonds

About tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate

tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 177063178) has the molecular formula C16H22BrN3O4 and a molecular weight of 400.27 g/mol. Its IUPAC name is tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
PubChem CID177063178
Molecular FormulaC16H22BrN3O4
Molecular Weight400.27 g/mol
Exact Mass399.08
IUPAC Nametert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
SMILESCn1nc(Br)c2c1C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C16H22BrN3O4/c1-15(2,3)24-14(22)20-7-5-16(6-8-20)9-10(21)11-12(23-16)13(17)18-19(11)4/h5-9H2,1-4H3
InChIKeyRGSZAMQIRRRNNM-UHFFFAOYSA-N
XLogP2.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 3-ethyl-2-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 66920478
tert-butyl 2,4-dioxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 155577232
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl (5R)-3-bromo-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 58134908
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 4-oxospiro[3H-pyrano[2,3-c]pyridine-2,4'-piperidine]-1'-carboxylate
CID 126638043
tert-butyl 2-oxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 22975821
tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 10015278
tert-butyl 3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxylate
CID 176720221
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
tert-butyl 1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
CID 58252479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate (CID 177063178) is tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate is Cn1nc(Br)c2c1C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is RGSZAMQIRRRNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O4/c1-15(2,3)24-14(22)20-7-5-16(6-8-20)9-10(21)11-12(23-16)13(17)18-19(11)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 177063178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).