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

C21H39NO3 — CID 91739989

IUPACdecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-16-25-21(24)19-12-14-22(15-13-19)20(23)17-18(2)3/h18-19H,4-17H2,1-3H3
InChIKeyCMVACSQQPKHJQC-UHFFFAOYSA-N
MW353.55 g/mol
LogP4.95
Rot. Bonds12

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

decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (PubChem CID 91739989) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namedecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
PubChem CID91739989
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Namedecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-16-25-21(24)19-12-14-22(15-13-19)20(23)17-18(2)3/h18-19H,4-17H2,1-3H3
InChIKeyCMVACSQQPKHJQC-UHFFFAOYSA-N
XLogP4.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The IUPAC name of decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (CID 91739989) is decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The canonical SMILES for decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is CCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The InChIKey is CMVACSQQPKHJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-16-25-21(24)19-12-14-22(15-13-19)20(23)17-18(2)3/h18-19H,4-17H2,1-3H3.
What are the key properties of decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91739989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).