9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C30H33BFN3O4 — CID 170811179

About 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811179) has the molecular formula C30H33BFN3O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811179
• Molecular Formula: C30H33BFN3O4
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.25
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2cc(F)cc(N)c2N)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C30H33BFN3O4/c1-29(2)30(3,4)39-31(38-29)19(13-18-14-20(32)15-26(33)27(18)34)16-35-28(36)37-17-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-15,25H,16-17,33-34H2,1-4H3,(H,35,36)
• InChIKey: VCSJXOVROXBYCU-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 108.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811179) is 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cc(F)cc(N)c2N)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is VCSJXOVROXBYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BFN3O4/c1-29(2)30(3,4)39-31(38-29)19(13-18-14-20(32)15-26(33)27(18)34)16-35-28(36)37-17-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-15,25H,16-17,33-34H2,1-4H3,(H,35,36).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 529.42 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).