tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate

C23H35BFNO4S — CID 171112285

About tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate (PubChem CID 171112285) has the molecular formula C23H35BFNO4S and a molecular weight of 451.41 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate
• PubChem CID: 171112285
• Molecular Formula: C23H35BFNO4S
• Molecular Weight: 451.41 g/mol
• Exact Mass: 451.24
• IUPAC Name: tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate
• SMILES: CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)s1
• InChI: InChI=1S/C23H35BFNO4S/c1-15(19(25)24-29-22(5,6)23(7,8)30-24)17-9-10-18(31-17)16-11-13-26(14-12-16)20(27)28-21(2,3)4/h9-10,16H,11-14H2,1-8H3
• InChIKey: WENHLFGULVUTPC-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.41
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate (CID 171112285) is tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)s1.

What is the InChIKey of tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate?

The InChIKey is WENHLFGULVUTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BFNO4S/c1-15(19(25)24-29-22(5,6)23(7,8)30-24)17-9-10-18(31-17)16-11-13-26(14-12-16)20(27)28-21(2,3)4/h9-10,16H,11-14H2,1-8H3.

What are the key properties of tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate has a molecular weight of 451.41 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]thiophen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171112285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).