1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone

C17H26BN3O3S — CID 71628979

About 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone

1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone (PubChem CID 71628979) has the molecular formula C17H26BN3O3S and a molecular weight of 363.29 g/mol. Its IUPAC name is 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone
• PubChem CID: 71628979
• Molecular Formula: C17H26BN3O3S
• Molecular Weight: 363.29 g/mol
• Exact Mass: 363.18
• IUPAC Name: 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
• InChI: InChI=1S/C17H26BN3O3S/c1-12(22)21-8-6-7-14(11-21)25-15-19-9-13(10-20-15)18-23-16(2,3)17(4,5)24-18/h9-10,14H,6-8,11H2,1-5H3/t14-/m1/s1
• InChIKey: ICNNMLBYXFCDQB-CQSZACIVSA-N
• XLogP: 1.88
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.29
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone?

The IUPAC name of 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone (CID 71628979) is 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.

What is the InChIKey of 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone?

The InChIKey is ICNNMLBYXFCDQB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26BN3O3S/c1-12(22)21-8-6-7-14(11-21)25-15-19-9-13(10-20-15)18-23-16(2,3)17(4,5)24-18/h9-10,14H,6-8,11H2,1-5H3/t14-/m1/s1.

What are the key properties of 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone?

1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone has a molecular weight of 363.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone is sourced from PubChem (CID 71628979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).