tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate

C14H27NO5S — CID 86639836

IUPACtert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(CC1CCN(C(=O)OC(C)(C)C)CC1)OS(C)(=O)=O
InChIInChI=1S/C14H27NO5S/c1-11(20-21(5,17)18)10-12-6-8-15(9-7-12)13(16)19-14(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyAHDSYDFRJLXPMN-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate

tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate (PubChem CID 86639836) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate
PubChem CID86639836
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Nametert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(CC1CCN(C(=O)OC(C)(C)C)CC1)OS(C)(=O)=O
InChIInChI=1S/C14H27NO5S/c1-11(20-21(5,17)18)10-12-6-8-15(9-7-12)13(16)19-14(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyAHDSYDFRJLXPMN-UHFFFAOYSA-N
XLogP2.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 23282886
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313
tert-butyl 4-(2-methylbut-3-enyl)piperidine-1-carboxylate
CID 142324969
tert-butyl 4-(2-amino-2-cyclopropylethyl)piperidine-1-carboxylate
CID 115050049
tert-butyl 4-(2-fluoro-3-hydroxypropyl)piperidine-1-carboxylate
CID 53302080
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl 4-(1-methylsulfonyloxypropoxy)piperidine-1-carboxylate
CID 57059338
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate (CID 86639836) is tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate is CC(CC1CCN(C(=O)OC(C)(C)C)CC1)OS(C)(=O)=O.
What is the InChIKey of tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The InChIKey is AHDSYDFRJLXPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-11(20-21(5,17)18)10-12-6-8-15(9-7-12)13(16)19-14(2,3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate?
tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 86639836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).