pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate

C18H24FNO3 — CID 91711986

IUPACpentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FNO3/c1-2-3-4-13-23-18(22)15-9-11-20(12-10-15)17(21)14-5-7-16(19)8-6-14/h5-8,15H,2-4,9-13H2,1H3
InChIKeyMHCAYCOBXZPVBR-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.41
Rot. Bonds6

About pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate

pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 91711986) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namepentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID91711986
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Namepentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FNO3/c1-2-3-4-13-23-18(22)15-9-11-20(12-10-15)17(21)14-5-7-16(19)8-6-14/h5-8,15H,2-4,9-13H2,1H3
InChIKeyMHCAYCOBXZPVBR-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.41
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 pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 91711986) is pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate is CCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is MHCAYCOBXZPVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-2-3-4-13-23-18(22)15-9-11-20(12-10-15)17(21)14-5-7-16(19)8-6-14/h5-8,15H,2-4,9-13H2,1H3.
What are the key properties of pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 321.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91711986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).