9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C33H37BN2O6 — CID 171953588

About 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171953588) has the molecular formula C33H37BN2O6 and a molecular weight of 568.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171953588
• Molecular Formula: C33H37BN2O6
• Molecular Weight: 568.48 g/mol
• Exact Mass: 568.27
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CC1(C)OB(c2ccc(C3(O)CC4COCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)nc2)OC1(C)C
• InChI: InChI=1S/C33H37BN2O6/c1-31(2)32(3,4)42-34(41-31)21-13-14-29(35-17-21)33(38)15-22-18-39-19-23(16-33)36(22)30(37)40-20-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28/h5-14,17,22-23,28,38H,15-16,18-20H2,1-4H3
• InChIKey: ZWKMOZZQXCUPEH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 90.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
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 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171953588) is 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC1(C)OB(c2ccc(C3(O)CC4COCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)nc2)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is ZWKMOZZQXCUPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BN2O6/c1-31(2)32(3,4)42-34(41-31)21-13-14-29(35-17-21)33(38)15-22-18-39-19-23(16-33)36(22)30(37)40-20-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28/h5-14,17,22-23,28,38H,15-16,18-20H2,1-4H3.

What are the key properties of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 568.48 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 7-hydroxy-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171953588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).