tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate

C15H29NO5S — CID 76803523

IUPACtert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate
SMILESCC(CCOS(C)(=O)=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29NO5S/c1-12(8-11-20-22(5,18)19)13-6-9-16(10-7-13)14(17)21-15(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyFHBRUAGCFXOLLE-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate

tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate (PubChem CID 76803523) has the molecular formula C15H29NO5S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate
PubChem CID76803523
Molecular FormulaC15H29NO5S
Molecular Weight335.47 g/mol
Exact Mass335.18
IUPAC Nametert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate
SMILESCC(CCOS(C)(=O)=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29NO5S/c1-12(8-11-20-22(5,18)19)13-6-9-16(10-7-13)14(17)21-15(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyFHBRUAGCFXOLLE-UHFFFAOYSA-N
XLogP2.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate (CID 76803523) is tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate is CC(CCOS(C)(=O)=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate?
The InChIKey is FHBRUAGCFXOLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO5S/c1-12(8-11-20-22(5,18)19)13-6-9-16(10-7-13)14(17)21-15(2,3)4/h12-13H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 76803523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).