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

C16H24BN3O3S — CID 71628940

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

1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]ethanone (PubChem CID 71628940) has the molecular formula C16H24BN3O3S and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-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]sulfanylpyrrolidin-1-yl]ethanone
• PubChem CID: 71628940
• Molecular Formula: C16H24BN3O3S
• Molecular Weight: 349.27 g/mol
• Exact Mass: 349.16
• IUPAC Name: 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CC[C@@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
• InChI: InChI=1S/C16H24BN3O3S/c1-11(21)20-7-6-13(10-20)24-14-18-8-12(9-19-14)17-22-15(2,3)16(4,5)23-17/h8-9,13H,6-7,10H2,1-5H3/t13-/m1/s1
• InChIKey: JRNVEPIAZYSYNA-CYBMUJFWSA-N
• XLogP: 1.49
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.27
LogP ≤ 5	1.49
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]sulfanylpyrrolidin-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]sulfanylpyrrolidin-1-yl]ethanone (CID 71628940) is 1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-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]sulfanylpyrrolidin-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]sulfanylpyrrolidin-1-yl]ethanone is CC(=O)N1CC[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]sulfanylpyrrolidin-1-yl]ethanone?

The InChIKey is JRNVEPIAZYSYNA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24BN3O3S/c1-11(21)20-7-6-13(10-20)24-14-18-8-12(9-19-14)17-22-15(2,3)16(4,5)23-17/h8-9,13H,6-7,10H2,1-5H3/t13-/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]sulfanylpyrrolidin-1-yl]ethanone?

1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]ethanone has a molecular weight of 349.27 g/mol, XLogP of 1.49, 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]sulfanylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71628940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).