tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate

C21H33N3O3 — CID 163778683

IUPACtert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
SMILESCc1nn(C(C)(C)C)c2c1CC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O
InChIInChI=1S/C21H33N3O3/c1-14-15-12-21(13-16(25)17(15)24(22-14)19(2,3)4)8-10-23(11-9-21)18(26)27-20(5,6)7/h8-13H2,1-7H3
InChIKeyMMSNEASVSWBNGA-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.09
Rot. Bonds

About tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate

tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 163778683) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
PubChem CID163778683
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
SMILESCc1nn(C(C)(C)C)c2c1CC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O
InChIInChI=1S/C21H33N3O3/c1-14-15-12-21(13-16(25)17(15)24(22-14)19(2,3)4)8-10-23(11-9-21)18(26)27-20(5,6)7/h8-13H2,1-7H3
InChIKeyMMSNEASVSWBNGA-UHFFFAOYSA-N
XLogP4.09
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
CID 58252479
tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
CID 148530856
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 177063178
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
CID 170744613
tert-butyl 4-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156902112
tert-butyl 2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonane-7-carboxylate
CID 146310147
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate (CID 163778683) is tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate is Cc1nn(C(C)(C)C)c2c1CC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O.
What is the InChIKey of tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is MMSNEASVSWBNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-14-15-12-21(13-16(25)17(15)24(22-14)19(2,3)4)8-10-23(11-9-21)18(26)27-20(5,6)7/h8-13H2,1-7H3.
What are the key properties of tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 163778683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).