tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate

C23H44N2O8S — CID 87145040

IUPACtert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CO)C1.CC(C)(C)OC(=O)N1CCCC(COS(C)(=O)=O)C1
InChIInChI=1S/C12H23NO5S.C11H21NO3/c1-12(2,3)18-11(14)13-7-5-6-10(8-13)9-17-19(4,15)16;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h10H,5-9H2,1-4H3;9,13H,4-8H2,1-3H3
InChIKeyQODQYORVMCWBSV-UHFFFAOYSA-N
MW508.68 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 87145040) has the molecular formula C23H44N2O8S and a molecular weight of 508.68 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID87145040
Molecular FormulaC23H44N2O8S
Molecular Weight508.68 g/mol
Exact Mass508.28
IUPAC Nametert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CO)C1.CC(C)(C)OC(=O)N1CCCC(COS(C)(=O)=O)C1
InChIInChI=1S/C12H23NO5S.C11H21NO3/c1-12(2,3)18-11(14)13-7-5-6-10(8-13)9-17-19(4,15)16;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h10H,5-9H2,1-4H3;9,13H,4-8H2,1-3H3
InChIKeyQODQYORVMCWBSV-UHFFFAOYSA-N
XLogP3.24
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate (CID 87145040) is tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CO)C1.CC(C)(C)OC(=O)N1CCCC(COS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is QODQYORVMCWBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S.C11H21NO3/c1-12(2,3)18-11(14)13-7-5-6-10(8-13)9-17-19(4,15)16;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h10H,5-9H2,1-4H3;9,13H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 508.68 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 87145040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).