4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate

C15H27FN2O2 — CID 67417687

IUPAC4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)[N+]1(C2CCN(C(=O)[O-])CC2)CCC(F)CC1
InChIInChI=1S/C15H27FN2O2/c1-15(2,3)18(10-6-12(16)7-11-18)13-4-8-17(9-5-13)14(19)20/h12-13H,4-11H2,1-3H3
InChIKeyAZDUHTNZDHHGPE-UHFFFAOYSA-N
MW286.39 g/mol
LogP1.54
Rot. Bonds1

About 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate

4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate (PubChem CID 67417687) has the molecular formula C15H27FN2O2 and a molecular weight of 286.39 g/mol. Its IUPAC name is 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate
PubChem CID67417687
Molecular FormulaC15H27FN2O2
Molecular Weight286.39 g/mol
Exact Mass286.21
IUPAC Name4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)[N+]1(C2CCN(C(=O)[O-])CC2)CCC(F)CC1
InChIInChI=1S/C15H27FN2O2/c1-15(2,3)18(10-6-12(16)7-11-18)13-4-8-17(9-5-13)14(19)20/h12-13H,4-11H2,1-3H3
InChIKeyAZDUHTNZDHHGPE-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate?
The IUPAC name of 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate (CID 67417687) is 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate?
The canonical SMILES for 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate is CC(C)(C)[N+]1(C2CCN(C(=O)[O-])CC2)CCC(F)CC1.
What is the InChIKey of 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate?
The InChIKey is AZDUHTNZDHHGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FN2O2/c1-15(2,3)18(10-6-12(16)7-11-18)13-4-8-17(9-5-13)14(19)20/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate?
4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate has a molecular weight of 286.39 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67417687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).