(4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide

C9H16BF3NO2- — CID 88920456

IUPAC(4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide
SMILESCCOC(=O)C1CCN(C[B-](F)(F)F)CC1
InChIInChI=1S/C9H16BF3NO2/c1-2-16-9(15)8-3-5-14(6-4-8)7-10(11,12)13/h8H,2-7H2,1H3/q-1
InChIKeyNETBAUZGMYCOHY-UHFFFAOYSA-N
MW238.04 g/mol
LogP1.65
Rot. Bonds4

About (4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide

(4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide (PubChem CID 88920456) has the molecular formula C9H16BF3NO2- and a molecular weight of 238.04 g/mol. Its IUPAC name is (4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide
PubChem CID88920456
Molecular FormulaC9H16BF3NO2-
Molecular Weight238.04 g/mol
Exact Mass238.12
IUPAC Name(4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide
SMILESCCOC(=O)C1CCN(C[B-](F)(F)F)CC1
InChIInChI=1S/C9H16BF3NO2/c1-2-16-9(15)8-3-5-14(6-4-8)7-10(11,12)13/h8H,2-7H2,1H3/q-1
InChIKeyNETBAUZGMYCOHY-UHFFFAOYSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.04
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide (CID 88920456) is (4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide is CCOC(=O)C1CCN(C[B-](F)(F)F)CC1.
What is the InChIKey of (4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide?
The InChIKey is NETBAUZGMYCOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BF3NO2/c1-2-16-9(15)8-3-5-14(6-4-8)7-10(11,12)13/h8H,2-7H2,1H3/q-1.
What are the key properties of (4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide?
(4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide has a molecular weight of 238.04 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylpiperidin-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 88920456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).