tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate

C12H20F2N4O2 — CID 178190091

IUPACtert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN=[N+]=[N-])(C(F)F)CC1
InChIInChI=1S/C12H20F2N4O2/c1-11(2,3)20-10(19)18-6-4-12(5-7-18,9(13)14)8-16-17-15/h9H,4-8H2,1-3H3
InChIKeyVIRVLTJWUOBPNT-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate

tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate (PubChem CID 178190091) has the molecular formula C12H20F2N4O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate
PubChem CID178190091
Molecular FormulaC12H20F2N4O2
Molecular Weight290.31 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN=[N+]=[N-])(C(F)F)CC1
InChIInChI=1S/C12H20F2N4O2/c1-11(2,3)20-10(19)18-6-4-12(5-7-18,9(13)14)8-16-17-15/h9H,4-8H2,1-3H3
InChIKeyVIRVLTJWUOBPNT-UHFFFAOYSA-N
XLogP3.58
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

tert-butyl 4-(difluoromethyl)-4-(ethylaminomethyl)piperidine-1-carboxylate
CID 103512875
tert-butyl 4-(2,2-difluoroethyl)-4-hydroxypiperidine-1-carboxylate
CID 170341437
tert-butyl 1-(azidomethyl)-4-(methylcarbamoyl)spiro[2-oxabicyclo[2.1.1]hexane-3,4'-piperidine]-1'-carboxylate
CID 155973098
tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 172759545
tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 161480996
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 3-(difluoromethyl)-3-(methylaminomethyl)piperidine-1-carboxylate
CID 103512878
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate (CID 178190091) is tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN=[N+]=[N-])(C(F)F)CC1.
What is the InChIKey of tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate?
The InChIKey is VIRVLTJWUOBPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O2/c1-11(2,3)20-10(19)18-6-4-12(5-7-18,9(13)14)8-16-17-15/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate?
tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 178190091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).