hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate

C19H26FNO3 — CID 91734459

IUPAChexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H26FNO3/c1-2-3-4-5-13-24-19(23)15-9-11-21(12-10-15)18(22)16-7-6-8-17(20)14-16/h6-8,14-15H,2-5,9-13H2,1H3
InChIKeyFUISDTAITLIGCD-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.80
Rot. Bonds7

About hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate

hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 91734459) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namehexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID91734459
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Namehexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H26FNO3/c1-2-3-4-5-13-24-19(23)15-9-11-21(12-10-15)18(22)16-7-6-8-17(20)14-16/h6-8,14-15H,2-5,9-13H2,1H3
InChIKeyFUISDTAITLIGCD-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate (CID 91734459) is hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate is CCCCCCOC(=O)C1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is FUISDTAITLIGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-2-3-4-5-13-24-19(23)15-9-11-21(12-10-15)18(22)16-7-6-8-17(20)14-16/h6-8,14-15H,2-5,9-13H2,1H3.
What are the key properties of hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate?
hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 335.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91734459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).