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

C24H45NO3 — CID 91741985

IUPACtridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-19-28-24(27)22-15-17-25(18-16-22)23(26)20-21(2)3/h21-22H,4-20H2,1-3H3
InChIKeySSYBAGRYTYPFIP-UHFFFAOYSA-N
MW395.63 g/mol
LogP6.13
Rot. Bonds15

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

tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (PubChem CID 91741985) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
PubChem CID91741985
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Nametridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-19-28-24(27)22-15-17-25(18-16-22)23(26)20-21(2)3/h21-22H,4-20H2,1-3H3
InChIKeySSYBAGRYTYPFIP-UHFFFAOYSA-N
XLogP6.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.13
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 tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The IUPAC name of tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (CID 91741985) is tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The canonical SMILES for tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is CCCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The InChIKey is SSYBAGRYTYPFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-19-28-24(27)22-15-17-25(18-16-22)23(26)20-21(2)3/h21-22H,4-20H2,1-3H3.
What are the key properties of tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate has a molecular weight of 395.63 g/mol, XLogP of 6.13, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91741985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).