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

C17H31NO3 — CID 91734424

IUPAC4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCC(C)CCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-13(2)6-5-11-21-17(20)15-7-9-18(10-8-15)16(19)12-14(3)4/h13-15H,5-12H2,1-4H3
InChIKeyKCDYBGSABUBEKX-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.25
Rot. Bonds7

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

4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (PubChem CID 91734424) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
PubChem CID91734424
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCC(C)CCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-13(2)6-5-11-21-17(20)15-7-9-18(10-8-15)16(19)12-14(3)4/h13-15H,5-12H2,1-4H3
InChIKeyKCDYBGSABUBEKX-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.25
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 4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The IUPAC name of 4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (CID 91734424) is 4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The canonical SMILES for 4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is CC(C)CCCOC(=O)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The InChIKey is KCDYBGSABUBEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-13(2)6-5-11-21-17(20)15-7-9-18(10-8-15)16(19)12-14(3)4/h13-15H,5-12H2,1-4H3.
What are the key properties of 4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91734424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).