tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate

C17H27N5O4 — CID 155973098

IUPACtert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate
SMILESCNC(=O)C12CC(CN=[N+]=[N-])(C1)OC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N5O4/c1-14(2,3)25-13(24)22-7-5-17(6-8-22)16(12(23)19-4)9-15(10-16,26-17)11-20-21-18/h5-11H2,1-4H3,(H,19,23)
InChIKeyZGLOBDRYEBQSGF-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.36
Rot. Bonds3

About tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate

tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate (PubChem CID 155973098) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate
PubChem CID155973098
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Nametert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate
SMILESCNC(=O)C12CC(CN=[N+]=[N-])(C1)OC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N5O4/c1-14(2,3)25-13(24)22-7-5-17(6-8-22)16(12(23)19-4)9-15(10-16,26-17)11-20-21-18/h5-11H2,1-4H3,(H,19,23)
InChIKeyZGLOBDRYEBQSGF-UHFFFAOYSA-N
XLogP2.36
TPSA116.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate
CID 178190091
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 121418713
tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 161480996
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride
CID 159762933
tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 172759545
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate (CID 155973098) is tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate is CNC(=O)C12CC(CN=[N+]=[N-])(C1)OC21CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate?
The InChIKey is ZGLOBDRYEBQSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-14(2,3)25-13(24)22-7-5-17(6-8-22)16(12(23)19-4)9-15(10-16,26-17)11-20-21-18/h5-11H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate?
tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 155973098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).