butyl 3-methylsulfonyloxypiperidine-1-carboxylate

C11H21NO5S — CID 87384305

IUPACbutyl 3-methylsulfonyloxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C11H21NO5S/c1-3-4-8-16-11(13)12-7-5-6-10(9-12)17-18(2,14)15/h10H,3-9H2,1-2H3
InChIKeyLZSRHYZWKHYOFK-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.36
Rot. Bonds5

About butyl 3-methylsulfonyloxypiperidine-1-carboxylate

butyl 3-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 87384305) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is butyl 3-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID87384305
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Namebutyl 3-methylsulfonyloxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(OS(C)(=O)=O)C1
InChIInChI=1S/C11H21NO5S/c1-3-4-8-16-11(13)12-7-5-6-10(9-12)17-18(2,14)15/h10H,3-9H2,1-2H3
InChIKeyLZSRHYZWKHYOFK-UHFFFAOYSA-N
XLogP1.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of butyl 3-methylsulfonyloxypiperidine-1-carboxylate (CID 87384305) is butyl 3-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for butyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for butyl 3-methylsulfonyloxypiperidine-1-carboxylate is CCCCOC(=O)N1CCCC(OS(C)(=O)=O)C1.
What is the InChIKey of butyl 3-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is LZSRHYZWKHYOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-3-4-8-16-11(13)12-7-5-6-10(9-12)17-18(2,14)15/h10H,3-9H2,1-2H3.
What are the key properties of butyl 3-methylsulfonyloxypiperidine-1-carboxylate?
butyl 3-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 87384305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).