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

C20H28FNO3 — CID 91736111

IUPACheptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H28FNO3/c1-2-3-4-5-6-14-25-20(24)16-10-12-22(13-11-16)19(23)17-8-7-9-18(21)15-17/h7-9,15-16H,2-6,10-14H2,1H3
InChIKeyYFTAZAIPCHGPCQ-UHFFFAOYSA-N
MW349.45 g/mol
LogP4.19
Rot. Bonds8

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

heptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 91736111) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is heptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameheptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID91736111
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nameheptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H28FNO3/c1-2-3-4-5-6-14-25-20(24)16-10-12-22(13-11-16)19(23)17-8-7-9-18(21)15-17/h7-9,15-16H,2-6,10-14H2,1H3
InChIKeyYFTAZAIPCHGPCQ-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-(3-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of heptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate (CID 91736111) is heptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for heptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for heptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate is CCCCCCCOC(=O)C1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of heptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is YFTAZAIPCHGPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-2-3-4-5-6-14-25-20(24)16-10-12-22(13-11-16)19(23)17-8-7-9-18(21)15-17/h7-9,15-16H,2-6,10-14H2,1H3.
What are the key properties of heptyl 1-(3-fluorobenzoyl)piperidine-4-carboxylate?
heptyl 1-(3-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-(3-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91736111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).