tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate

C17H22N2O5S — CID 86671556

IUPACtert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccc(COS(C)(=O)=O)nc2)=CC1
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)24-16(20)19-9-7-13(8-10-19)14-5-6-15(18-11-14)12-23-25(4,21)22/h5-9,11H,10,12H2,1-4H3
InChIKeyZUFQCHSGCBGYLC-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate

tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate (PubChem CID 86671556) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
PubChem CID86671556
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Nametert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccc(COS(C)(=O)=O)nc2)=CC1
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)24-16(20)19-9-7-13(8-10-19)14-5-6-15(18-11-14)12-23-25(4,21)22/h5-9,11H,10,12H2,1-4H3
InChIKeyZUFQCHSGCBGYLC-UHFFFAOYSA-N
XLogP2.71
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.71
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-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate (CID 86671556) is tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(c2ccc(COS(C)(=O)=O)nc2)=CC1.
What is the InChIKey of tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate?
The InChIKey is ZUFQCHSGCBGYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-17(2,3)24-16(20)19-9-7-13(8-10-19)14-5-6-15(18-11-14)12-23-25(4,21)22/h5-9,11H,10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate is sourced from PubChem (CID 86671556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).