tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate

C23H31BFNO4 — CID 170902892

About tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate

tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate (PubChem CID 170902892) has the molecular formula C23H31BFNO4 and a molecular weight of 415.31 g/mol. Its IUPAC name is tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate
• PubChem CID: 170902892
• Molecular Formula: C23H31BFNO4
• Molecular Weight: 415.31 g/mol
• Exact Mass: 415.23
• IUPAC Name: tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate
• SMILES: CCc1cccc2c(F)c(NC(=O)OC(C)(C)C)cc(B3OC(C)(C)C(C)(C)O3)c12
• InChI: InChI=1S/C23H31BFNO4/c1-9-14-11-10-12-15-18(14)16(24-29-22(5,6)23(7,8)30-24)13-17(19(15)25)26-20(27)28-21(2,3)4/h10-13H,9H2,1-8H3,(H,26,27)
• InChIKey: MADSOROCMWPKBV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.31
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate (CID 170902892) is tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate is CCc1cccc2c(F)c(NC(=O)OC(C)(C)C)cc(B3OC(C)(C)C(C)(C)O3)c12.

What is the InChIKey of tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate?

The InChIKey is MADSOROCMWPKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BFNO4/c1-9-14-11-10-12-15-18(14)16(24-29-22(5,6)23(7,8)30-24)13-17(19(15)25)26-20(27)28-21(2,3)4/h10-13H,9H2,1-8H3,(H,26,27).

What are the key properties of tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate?

tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate has a molecular weight of 415.31 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate is sourced from PubChem (CID 170902892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).