ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate

C9H17BF2NO2+ — CID 140833402

IUPACethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CB(F)F)CC1
InChIInChI=1S/C9H16BF2NO2/c1-2-15-9(14)8-3-5-13(6-4-8)7-10(11)12/h8H,2-7H2,1H3/p+1
InChIKeyIBANORAIWVGCCC-UHFFFAOYSA-O
MW220.05 g/mol
LogP-0.19
Rot. Bonds4

About ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate

ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate (PubChem CID 140833402) has the molecular formula C9H17BF2NO2+ and a molecular weight of 220.05 g/mol. Its IUPAC name is ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate
PubChem CID140833402
Molecular FormulaC9H17BF2NO2+
Molecular Weight220.05 g/mol
Exact Mass220.13
IUPAC Nameethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CB(F)F)CC1
InChIInChI=1S/C9H16BF2NO2/c1-2-15-9(14)8-3-5-13(6-4-8)7-10(11)12/h8H,2-7H2,1H3/p+1
InChIKeyIBANORAIWVGCCC-UHFFFAOYSA-O
XLogP-0.19
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 5-0.19
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 ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate (CID 140833402) is ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CB(F)F)CC1.
What is the InChIKey of ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate?
The InChIKey is IBANORAIWVGCCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16BF2NO2/c1-2-15-9(14)8-3-5-13(6-4-8)7-10(11)12/h8H,2-7H2,1H3/p+1.
What are the key properties of ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate?
ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate has a molecular weight of 220.05 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoroboranylmethyl)piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 140833402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).