9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate

C29H33BN2O6 — CID 170835212

About 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate (PubChem CID 170835212) has the molecular formula C29H33BN2O6 and a molecular weight of 516.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate
• PubChem CID: 170835212
• Molecular Formula: C29H33BN2O6
• Molecular Weight: 516.40 g/mol
• Exact Mass: 516.24
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate
• SMILES: CC1(C)OB(c2cncc(C(O)C(O)CNC(=O)OCC3c4ccccc4-c4ccccc43)c2)OC1(C)C
• InChI: InChI=1S/C29H33BN2O6/c1-28(2)29(3,4)38-30(37-28)19-13-18(14-31-15-19)26(34)25(33)16-32-27(35)36-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24-26,33-34H,16-17H2,1-4H3,(H,32,35)
• InChIKey: ZCQVAVLPWZNWOO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 110.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate (CID 170835212) is 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate is CC1(C)OB(c2cncc(C(O)C(O)CNC(=O)OCC3c4ccccc4-c4ccccc43)c2)OC1(C)C.

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

The InChIKey is ZCQVAVLPWZNWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN2O6/c1-28(2)29(3,4)38-30(37-28)19-13-18(14-31-15-19)26(34)25(33)16-32-27(35)36-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24-26,33-34H,16-17H2,1-4H3,(H,32,35).

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

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate has a molecular weight of 516.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate is sourced from PubChem (CID 170835212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).