1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

C12H22BNO4S — CID 67973497

IUPAC1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
SMILESCC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C
InChIInChI=1S/C12H22BNO4S/c1-11(2)12(3,4)18-13(17-11)10-6-8-14(9-7-10)19(5,15)16/h6H,7-9H2,1-5H3
InChIKeyWUYGKJHVVHTRPV-UHFFFAOYSA-N
MW287.19 g/mol
LogP1.21
Rot. Bonds2

About 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (PubChem CID 67973497) has the molecular formula C12H22BNO4S and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
PubChem CID67973497
Molecular FormulaC12H22BNO4S
Molecular Weight287.19 g/mol
Exact Mass287.14
IUPAC Name1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
SMILESCC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C
InChIInChI=1S/C12H22BNO4S/c1-11(2)12(3,4)18-13(17-11)10-6-8-14(9-7-10)19(5,15)16/h6H,7-9H2,1-5H3
InChIKeyWUYGKJHVVHTRPV-UHFFFAOYSA-N
XLogP1.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (CID 67973497) is 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.
What is the InChIKey of 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
The InChIKey is WUYGKJHVVHTRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO4S/c1-11(2)12(3,4)18-13(17-11)10-6-8-14(9-7-10)19(5,15)16/h6H,7-9H2,1-5H3.
What are the key properties of 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 287.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 67973497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).