9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C29H29BF2N2O4 — CID 170810971

About 9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810971) has the molecular formula C29H29BF2N2O4 and a molecular weight of 518.37 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-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-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170810971
• Molecular Formula: C29H29BF2N2O4
• Molecular Weight: 518.37 g/mol
• Exact Mass: 518.22
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccc(F)nc2F)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C29H29BF2N2O4/c1-28(2)29(3,4)38-30(37-28)19(15-18-13-14-25(31)34-26(18)32)16-33-27(35)36-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24H,16-17H2,1-4H3,(H,33,35)
• InChIKey: VEVAWBZWSRBTCQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.37
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-(2,6-difluoro-3-pyridinyl)-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-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810971) is 9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-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-(2,6-difluoro-3-pyridinyl)-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-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc(F)nc2F)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is VEVAWBZWSRBTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BF2N2O4/c1-28(2)29(3,4)38-30(37-28)19(15-18-13-14-25(31)34-26(18)32)16-33-27(35)36-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24H,16-17H2,1-4H3,(H,33,35).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 518.37 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).