tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate

C25H47NO3 — CID 91742590

IUPACtetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C25H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(28)23-16-18-26(19-17-23)24(27)21-22(2)3/h22-23H,4-21H2,1-3H3
InChIKeyDFBYZOBGFHAYAL-UHFFFAOYSA-N
MW409.66 g/mol
LogP6.52
Rot. Bonds16

About tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate

tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (PubChem CID 91742590) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
PubChem CID91742590
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Nametetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C25H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(28)23-16-18-26(19-17-23)24(27)21-22(2)3/h22-23H,4-21H2,1-3H3
InChIKeyDFBYZOBGFHAYAL-UHFFFAOYSA-N
XLogP6.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.52
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 tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The IUPAC name of tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (CID 91742590) is tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The canonical SMILES for tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is CCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The InChIKey is DFBYZOBGFHAYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(28)23-16-18-26(19-17-23)24(27)21-22(2)3/h22-23H,4-21H2,1-3H3.
What are the key properties of tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate has a molecular weight of 409.66 g/mol, XLogP of 6.52, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91742590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).