tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate

C14H27NO5S — CID 21190098

IUPACtert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO5S/c1-14(2,3)20-13(16)15-9-7-12(8-10-15)6-5-11-19-21(4,17)18/h12H,5-11H2,1-4H3
InChIKeyMWXGAKQEZKAERC-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.39
Rot. Bonds5

About tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate

tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate (PubChem CID 21190098) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
PubChem CID21190098
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Nametert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO5S/c1-14(2,3)20-13(16)15-9-7-12(8-10-15)6-5-11-19-21(4,17)18/h12H,5-11H2,1-4H3
InChIKeyMWXGAKQEZKAERC-UHFFFAOYSA-N
XLogP2.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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': '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 tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate (CID 21190098) is tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The InChIKey is MWXGAKQEZKAERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-14(2,3)20-13(16)15-9-7-12(8-10-15)6-5-11-19-21(4,17)18/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 21190098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).