octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate

C21H29ClFNO3 — CID 91737611

IUPACoctyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C21H29ClFNO3/c1-2-3-4-5-6-7-15-27-21(26)16-11-13-24(14-12-16)20(25)17-9-8-10-18(22)19(17)23/h8-10,16H,2-7,11-15H2,1H3
InChIKeyAOEALGPHHISBOD-UHFFFAOYSA-N
MW397.92 g/mol
LogP5.24
Rot. Bonds9

About octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate

octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 91737611) has the molecular formula C21H29ClFNO3 and a molecular weight of 397.92 g/mol. Its IUPAC name is octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameoctyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID91737611
Molecular FormulaC21H29ClFNO3
Molecular Weight397.92 g/mol
Exact Mass397.18
IUPAC Nameoctyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C21H29ClFNO3/c1-2-3-4-5-6-7-15-27-21(26)16-11-13-24(14-12-16)20(25)17-9-8-10-18(22)19(17)23/h8-10,16H,2-7,11-15H2,1H3
InChIKeyAOEALGPHHISBOD-UHFFFAOYSA-N
XLogP5.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.92
LogP ≤ 55.24
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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Related Compounds

Ethyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 2905142
Ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 1094120
Ethyl 1-(3-chlorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 49790829
Ethyl 1-(3-chlorobenzoyl)-4-piperidinecarboxylate
CID 798973
Ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate
CID 46948191
3-chloro-4-fluoro-N-propyl-N-(tetrahydro-3-furanylmethyl)benzamide
CID 91915468
5-Chloro-2-fluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzamide
CID 91915473
2-Chloro-6-fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzamide
CID 110752428
1-(2,5-Dichloro-benzoyl)-piperidine-3-carboxylic acid ethyl ester
CID 652302
Ethyl 1-(3,4-dichlorobenzoyl)-4-piperidinecarboxylate
CID 789224
(1-(3-Chlorobenzoyl)piperidin-4-yl)(4-fluorophenyl)methanone
CID 46906171
Ethyl 1-(3-chloro-4-fluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 46942516

Frequently Asked Questions

What is the IUPAC name of octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate (CID 91737611) is octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate is CCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(Cl)c2F)CC1.
What is the InChIKey of octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is AOEALGPHHISBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFNO3/c1-2-3-4-5-6-7-15-27-21(26)16-11-13-24(14-12-16)20(25)17-9-8-10-18(22)19(17)23/h8-10,16H,2-7,11-15H2,1H3.
What are the key properties of octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate?
octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 397.92 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91737611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).