tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate

C11H20BF2NO2 — CID 140833419

IUPACtert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(CB(F)F)CC1
InChIInChI=1S/C11H20BF2NO2/c1-11(2,3)17-10(16)9-4-6-15(7-5-9)8-12(13)14/h9H,4-8H2,1-3H3
InChIKeyJECYDCUGBSYOGK-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate

tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate (PubChem CID 140833419) has the molecular formula C11H20BF2NO2 and a molecular weight of 247.09 g/mol. Its IUPAC name is tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate
PubChem CID140833419
Molecular FormulaC11H20BF2NO2
Molecular Weight247.09 g/mol
Exact Mass247.16
IUPAC Nametert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(CB(F)F)CC1
InChIInChI=1S/C11H20BF2NO2/c1-11(2,3)17-10(16)9-4-6-15(7-5-9)8-12(13)14/h9H,4-8H2,1-3H3
InChIKeyJECYDCUGBSYOGK-UHFFFAOYSA-N
XLogP2.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 1-(prop-2-yn-1-yl)piperidine-4-carboxylate
CID 126454918
(4-Ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide
CID 88920456
Tert-butyl 1-carbonofluoridoylpiperidine-4-carboxylate
CID 123344155
Tert-butyl 1-fluorosulfinylpiperidine-4-carboxylate
CID 123649415
Ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate
CID 140833402
Ethyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate
CID 140833403
Tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate
CID 140833418
Trifluoro-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]methyl]boranuide
CID 140887943
Trifluoro-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]methyl]boranium
CID 159044012
Tert-butyl 4-fluoro-1-propan-2-ylpiperidine-4-carboxylate
CID 171743064
2-Methylbutan-2-yl 1-(difluoroboranylmethyl)piperidine-4-carboxylate
CID 173908759
Tert-butyl 1-ethyl-4-fluoropiperidine-4-carboxylate
CID 174358589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate (CID 140833419) is tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(CB(F)F)CC1.
What is the InChIKey of tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate?
The InChIKey is JECYDCUGBSYOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BF2NO2/c1-11(2,3)17-10(16)9-4-6-15(7-5-9)8-12(13)14/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate?
tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(difluoroboranylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 140833419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).