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

C31H33BN2O5 — CID 170811316

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

9H-fluoren-9-ylmethyl N-[3-[2-(hydroxyiminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811316) has the molecular formula C31H33BN2O5 and a molecular weight of 524.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[2-(hydroxyiminomethyl)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-(hydroxyiminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811316
• Molecular Formula: C31H33BN2O5
• Molecular Weight: 524.43 g/mol
• Exact Mass: 524.25
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-[2-(hydroxyiminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccccc2C=NO)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C31H33BN2O5/c1-30(2)31(3,4)39-32(38-30)23(17-21-11-5-6-12-22(21)18-34-36)19-33-29(35)37-20-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h5-18,28,36H,19-20H2,1-4H3,(H,33,35)
• InChIKey: WBJBAEMCEXVGQL-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.43
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[2-(hydroxyiminomethyl)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-(hydroxyiminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811316) is 9H-fluoren-9-ylmethyl N-[3-[2-(hydroxyiminomethyl)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-(hydroxyiminomethyl)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-(hydroxyiminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccccc2C=NO)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

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

The InChIKey is WBJBAEMCEXVGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BN2O5/c1-30(2)31(3,4)39-32(38-30)23(17-21-11-5-6-12-22(21)18-34-36)19-33-29(35)37-20-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h5-18,28,36H,19-20H2,1-4H3,(H,33,35).

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

9H-fluoren-9-ylmethyl N-[3-[2-(hydroxyiminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 524.43 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-[2-(hydroxyiminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).