octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate

C22H39NO3 — CID 91737661

IUPACoctyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C22H39NO3/c1-2-3-4-5-6-9-18-26-22(25)20-14-16-23(17-15-20)21(24)13-12-19-10-7-8-11-19/h19-20H,2-18H2,1H3
InChIKeyMDZAEAVBSQDCTF-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.10
Rot. Bonds11

About octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate

octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate (PubChem CID 91737661) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameoctyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate
PubChem CID91737661
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Nameoctyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C22H39NO3/c1-2-3-4-5-6-9-18-26-22(25)20-14-16-23(17-15-20)21(24)13-12-19-10-7-8-11-19/h19-20H,2-18H2,1H3
InChIKeyMDZAEAVBSQDCTF-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.10
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-(3-cyclopentylpropanoyl)-4-piperidinecarboxylate
CID 976292
Ethyl 1-(cyclohexylcarbonyl)piperidine-4-carboxylate
CID 808378
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4108686
Methyl 1-(3-cyclohexylpropanoyl)-4-piperidinecarboxylate
CID 756673
Ethyl 4-cyclohexyl-1-(2-cyclohexylacetyl)piperidine-4-carboxylate
CID 172433353
Methyl 1-cyclopentanecarbonylpiperidine-4-carboxylate
CID 25675465
3-cyclopentyl-N-methyl-N-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]propanamide
CID 91914855
Isonipecotic acid, N-(octanoyl)-, ethyl ester
CID 43423308
Sarcosine, N-(3-cyclopentylpropionyl)-, heptyl ester
CID 91692194
Isonipecotic acid, N-(octanoyl)-, propyl ester
CID 91725727
Isonipecotic acid, N-(cyclohexylcarbonyl)-, propyl ester
CID 91725731
Isonipecotic acid, N-(octanoyl)-, butyl ester
CID 91728400

Frequently Asked Questions

What is the IUPAC name of octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate (CID 91737661) is octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate is CCCCCCCCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1.
What is the InChIKey of octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
The InChIKey is MDZAEAVBSQDCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-2-3-4-5-6-9-18-26-22(25)20-14-16-23(17-15-20)21(24)13-12-19-10-7-8-11-19/h19-20H,2-18H2,1H3.
What are the key properties of octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate has a molecular weight of 365.56 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91737661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).