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

C15H26ClNO3 — CID 91739975

IUPAC4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
SMILESCC(C)CCCOC(=O)C1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C15H26ClNO3/c1-12(2)4-3-11-20-15(19)13-6-9-17(10-7-13)14(18)5-8-16/h12-13H,3-11H2,1-2H3
InChIKeyAXUCIFXVSRNPAX-UHFFFAOYSA-N
MW303.83 g/mol
LogP2.83
Rot. Bonds7

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

4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate (PubChem CID 91739975) has the molecular formula C15H26ClNO3 and a molecular weight of 303.83 g/mol. Its IUPAC name is 4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
PubChem CID91739975
Molecular FormulaC15H26ClNO3
Molecular Weight303.83 g/mol
Exact Mass303.16
IUPAC Name4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
SMILESCC(C)CCCOC(=O)C1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C15H26ClNO3/c1-12(2)4-3-11-20-15(19)13-6-9-17(10-7-13)14(18)5-8-16/h12-13H,3-11H2,1-2H3
InChIKeyAXUCIFXVSRNPAX-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The IUPAC name of 4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate (CID 91739975) is 4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The canonical SMILES for 4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate is CC(C)CCCOC(=O)C1CCN(C(=O)CCCl)CC1.
What is the InChIKey of 4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
The InChIKey is AXUCIFXVSRNPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO3/c1-12(2)4-3-11-20-15(19)13-6-9-17(10-7-13)14(18)5-8-16/h12-13H,3-11H2,1-2H3.
What are the key properties of 4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate?
4-methylpentyl 1-(3-chloropropanoyl)piperidine-4-carboxylate has a molecular weight of 303.83 g/mol, XLogP of 2.83, 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-chloropropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91739975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).