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

C31H33BBrNO4 — CID 170812127

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

9H-fluoren-9-ylmethyl N-[3-[2-(bromomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812127) has the molecular formula C31H33BBrNO4 and a molecular weight of 574.32 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[2-(bromomethyl)phenyl]-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-(bromomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170812127
• Molecular Formula: C31H33BBrNO4
• Molecular Weight: 574.32 g/mol
• Exact Mass: 573.17
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-[2-(bromomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccccc2CBr)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C31H33BBrNO4/c1-30(2)31(3,4)38-32(37-30)23(17-21-11-5-6-12-22(21)18-33)19-34-29(35)36-20-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h5-17,28H,18-20H2,1-4H3,(H,34,35)
• InChIKey: IUGFYTYSCBEPQJ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.32
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-(bromomethyl)phenyl]-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-(bromomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812127) is 9H-fluoren-9-ylmethyl N-[3-[2-(bromomethyl)phenyl]-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-(bromomethyl)phenyl]-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-(bromomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccccc2CBr)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

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

The InChIKey is IUGFYTYSCBEPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BBrNO4/c1-30(2)31(3,4)38-32(37-30)23(17-21-11-5-6-12-22(21)18-33)19-34-29(35)36-20-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h5-17,28H,18-20H2,1-4H3,(H,34,35).

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

9H-fluoren-9-ylmethyl N-[3-[2-(bromomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 574.32 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-[2-(bromomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).