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

C20H28FNO3 — CID 91736110

IUPACheptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H28FNO3/c1-2-3-4-5-6-15-25-20(24)17-11-13-22(14-12-17)19(23)16-7-9-18(21)10-8-16/h7-10,17H,2-6,11-15H2,1H3
InChIKeyDVTOQNAZQCIUOM-UHFFFAOYSA-N
MW349.45 g/mol
LogP4.19
Rot. Bonds8

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

heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 91736110) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameheptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID91736110
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nameheptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H28FNO3/c1-2-3-4-5-6-15-25-20(24)17-11-13-22(14-12-17)19(23)16-7-9-18(21)10-8-16/h7-10,17H,2-6,11-15H2,1H3
InChIKeyDVTOQNAZQCIUOM-UHFFFAOYSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.19
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 heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 91736110) is heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate is CCCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is DVTOQNAZQCIUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-2-3-4-5-6-15-25-20(24)17-11-13-22(14-12-17)19(23)16-7-9-18(21)10-8-16/h7-10,17H,2-6,11-15H2,1H3.
What are the key properties of heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91736110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).