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

C22H41NO3 — CID 91740798

IUPACundecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-17-26-22(25)20-13-15-23(16-14-20)21(24)18-19(2)3/h19-20H,4-18H2,1-3H3
InChIKeySWRUXPGKRZYFEA-UHFFFAOYSA-N
MW367.57 g/mol
LogP5.35
Rot. Bonds13

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

undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (PubChem CID 91740798) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameundecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
PubChem CID91740798
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Nameundecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-17-26-22(25)20-13-15-23(16-14-20)21(24)18-19(2)3/h19-20H,4-18H2,1-3H3
InChIKeySWRUXPGKRZYFEA-UHFFFAOYSA-N
XLogP5.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.35
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 undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The IUPAC name of undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (CID 91740798) is undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The canonical SMILES for undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is CCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The InChIKey is SWRUXPGKRZYFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-17-26-22(25)20-13-15-23(16-14-20)21(24)18-19(2)3/h19-20H,4-18H2,1-3H3.
What are the key properties of undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate has a molecular weight of 367.57 g/mol, XLogP of 5.35, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91740798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).