4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid

C15H28FN2O2+ — CID 67417688

IUPAC4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid
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/p+1
InChIKeyAZDUHTNZDHHGPE-UHFFFAOYSA-O
MW287.40 g/mol
LogP2.88
Rot. Bonds1

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

4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid (PubChem CID 67417688) has the molecular formula C15H28FN2O2+ and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid
PubChem CID67417688
Molecular FormulaC15H28FN2O2+
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid
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/p+1
InChIKeyAZDUHTNZDHHGPE-UHFFFAOYSA-O
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-carboxylic acid?
The IUPAC name of 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid (CID 67417688) is 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid 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-carboxylic acid?
The InChIKey is AZDUHTNZDHHGPE-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid?
4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butyl-4-fluoropiperidin-1-ium-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67417688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).