pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone

C17H28BNO3 — CID 155722976

About pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone

pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone (PubChem CID 155722976) has the molecular formula C17H28BNO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
• PubChem CID: 155722976
• Molecular Formula: C17H28BNO3
• Molecular Weight: 305.23 g/mol
• Exact Mass: 305.22
• IUPAC Name: pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
• SMILES: CC1(C)OB(C2=CCC(C(=O)N3CCCC3)CC2)OC1(C)C
• InChI: InChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-7-13(8-10-14)15(20)19-11-5-6-12-19/h9,13H,5-8,10-12H2,1-4H3
• InChIKey: SWSJIRHHPUZACN-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.23
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?

The IUPAC name of pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone (CID 155722976) is pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone.

What is the SMILES notation for pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?

The canonical SMILES for pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone is CC1(C)OB(C2=CCC(C(=O)N3CCCC3)CC2)OC1(C)C.

What is the InChIKey of pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?

The InChIKey is SWSJIRHHPUZACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-7-13(8-10-14)15(20)19-11-5-6-12-19/h9,13H,5-8,10-12H2,1-4H3.

What are the key properties of pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone?

pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone has a molecular weight of 305.23 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 155722976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).