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

C30H31BFNO5 — CID 170810819

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

9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810819) has the molecular formula C30H31BFNO5 and a molecular weight of 515.39 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-hydroxyphenyl)-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-(4-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170810819
• Molecular Formula: C30H31BFNO5
• Molecular Weight: 515.39 g/mol
• Exact Mass: 515.23
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccc(F)cc2O)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C30H31BFNO5/c1-29(2)30(3,4)38-31(37-29)20(15-19-13-14-21(32)16-27(19)34)17-33-28(35)36-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,26,34H,17-18H2,1-4H3,(H,33,35)
• InChIKey: RWFNXIROXRIUDB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
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 9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-hydroxyphenyl)-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-(4-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810819) is 9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-hydroxyphenyl)-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-(4-fluoro-2-hydroxyphenyl)-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-(4-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc(F)cc2O)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

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

The InChIKey is RWFNXIROXRIUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BFNO5/c1-29(2)30(3,4)38-31(37-29)20(15-19-13-14-21(32)16-27(19)34)17-33-28(35)36-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,26,34H,17-18H2,1-4H3,(H,33,35).

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

9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 515.39 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).