tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate

C11H21BF2NO2+ — CID 140833418

IUPACtert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC[NH+](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/p+1
InChIKeyJECYDCUGBSYOGK-UHFFFAOYSA-O
MW248.10 g/mol
LogP0.59
Rot. Bonds3

About tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate

tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate (PubChem CID 140833418) has the molecular formula C11H21BF2NO2+ and a molecular weight of 248.10 g/mol. Its IUPAC name is tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate
PubChem CID140833418
Molecular FormulaC11H21BF2NO2+
Molecular Weight248.10 g/mol
Exact Mass248.16
IUPAC Nametert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC[NH+](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/p+1
InChIKeyJECYDCUGBSYOGK-UHFFFAOYSA-O
XLogP0.59
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate?
The IUPAC name of tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate (CID 140833418) is tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate?
The canonical SMILES for tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate is CC(C)(C)OC(=O)C1CC[NH+](CB(F)F)CC1.
What is the InChIKey of tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate?
The InChIKey is JECYDCUGBSYOGK-UHFFFAOYSA-O. 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/p+1.
What are the key properties of tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate?
tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate has a molecular weight of 248.10 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 140833418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).