tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate

C17H26N2O5S — CID 18539171

IUPACtert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(OS(C)(=O)=O)c2ccccn2)CC1
InChIInChI=1S/C17H26N2O5S/c1-17(2,3)23-16(20)19-11-8-13(9-12-19)15(24-25(4,21)22)14-7-5-6-10-18-14/h5-7,10,13,15H,8-9,11-12H2,1-4H3
InChIKeyNHCFKOFEODOPHH-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 18539171) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate
PubChem CID18539171
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Nametert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(OS(C)(=O)=O)c2ccccn2)CC1
InChIInChI=1S/C17H26N2O5S/c1-17(2,3)23-16(20)19-11-8-13(9-12-19)15(24-25(4,21)22)14-7-5-6-10-18-14/h5-7,10,13,15H,8-9,11-12H2,1-4H3
InChIKeyNHCFKOFEODOPHH-UHFFFAOYSA-N
XLogP2.75
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate (CID 18539171) is tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(OS(C)(=O)=O)c2ccccn2)CC1.
What is the InChIKey of tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is NHCFKOFEODOPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-17(2,3)23-16(20)19-11-8-13(9-12-19)15(24-25(4,21)22)14-7-5-6-10-18-14/h5-7,10,13,15H,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methylsulfonyloxy(pyridin-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 18539171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).