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

C17H31NO3 — CID 91734428

IUPAChexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-4-5-6-7-12-21-17(20)15-8-10-18(11-9-15)16(19)13-14(2)3/h14-15H,4-13H2,1-3H3
InChIKeyCXFRSNDOHBQSMD-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.39
Rot. Bonds8

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

hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (PubChem CID 91734428) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namehexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
PubChem CID91734428
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namehexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-4-5-6-7-12-21-17(20)15-8-10-18(11-9-15)16(19)13-14(2)3/h14-15H,4-13H2,1-3H3
InChIKeyCXFRSNDOHBQSMD-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.39
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 hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The IUPAC name of hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (CID 91734428) is hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The canonical SMILES for hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is CCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The InChIKey is CXFRSNDOHBQSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-4-5-6-7-12-21-17(20)15-8-10-18(11-9-15)16(19)13-14(2)3/h14-15H,4-13H2,1-3H3.
What are the key properties of hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91734428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).