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

C21H37NO3 — CID 91736170

IUPACheptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C21H37NO3/c1-2-3-4-5-8-17-25-21(24)19-13-15-22(16-14-19)20(23)12-11-18-9-6-7-10-18/h18-19H,2-17H2,1H3
InChIKeyKIFDCJMXWBPUSQ-UHFFFAOYSA-N
MW351.53 g/mol
LogP4.71
Rot. Bonds10

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

heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate (PubChem CID 91736170) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameheptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate
PubChem CID91736170
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Nameheptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C21H37NO3/c1-2-3-4-5-8-17-25-21(24)19-13-15-22(16-14-19)20(23)12-11-18-9-6-7-10-18/h18-19H,2-17H2,1H3
InChIKeyKIFDCJMXWBPUSQ-UHFFFAOYSA-N
XLogP4.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.71
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 heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate (CID 91736170) is heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate is CCCCCCCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1.
What is the InChIKey of heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
The InChIKey is KIFDCJMXWBPUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c1-2-3-4-5-8-17-25-21(24)19-13-15-22(16-14-19)20(23)12-11-18-9-6-7-10-18/h18-19H,2-17H2,1H3.
What are the key properties of heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate?
heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate has a molecular weight of 351.53 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-(3-cyclopentylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91736170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).