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

C25H45NO3 — CID 91740806

IUPACundecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-12-21-29-25(28)23-17-19-26(20-18-23)24(27)16-15-22-13-10-11-14-22/h22-23H,2-21H2,1H3
InChIKeyDUBJKKFPRJGLHX-UHFFFAOYSA-N
MW407.64 g/mol
LogP6.27
Rot. Bonds14

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

undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate (PubChem CID 91740806) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameundecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate
PubChem CID91740806
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Nameundecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-12-21-29-25(28)23-17-19-26(20-18-23)24(27)16-15-22-13-10-11-14-22/h22-23H,2-21H2,1H3
InChIKeyDUBJKKFPRJGLHX-UHFFFAOYSA-N
XLogP6.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 56.27
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 undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate (CID 91740806) is undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate is CCCCCCCCCCCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1.
What is the InChIKey of undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
The InChIKey is DUBJKKFPRJGLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3/c1-2-3-4-5-6-7-8-9-12-21-29-25(28)23-17-19-26(20-18-23)24(27)16-15-22-13-10-11-14-22/h22-23H,2-21H2,1H3.
What are the key properties of undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate has a molecular weight of 407.64 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91740806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).