methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate

C31H33BN2O6 — CID 170811633

About methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate

methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate (PubChem CID 170811633) has the molecular formula C31H33BN2O6 and a molecular weight of 540.43 g/mol. Its IUPAC name is methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate
• PubChem CID: 170811633
• Molecular Formula: C31H33BN2O6
• Molecular Weight: 540.43 g/mol
• Exact Mass: 540.24
• IUPAC Name: methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)n1
• InChI: InChI=1S/C31H33BN2O6/c1-30(2)31(3,4)40-32(39-30)20(17-21-11-10-16-27(34-21)28(35)37-5)18-33-29(36)38-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h6-17,26H,18-19H2,1-5H3,(H,33,36)
• InChIKey: SNUFWXVOQKGWBE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	5.42
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 methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate (CID 170811633) is methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate is COC(=O)c1cccc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)n1.

What is the InChIKey of methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate?

The InChIKey is SNUFWXVOQKGWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BN2O6/c1-30(2)31(3,4)40-32(39-30)20(17-21-11-10-16-27(34-21)28(35)37-5)18-33-29(36)38-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h6-17,26H,18-19H2,1-5H3,(H,33,36).

What are the key properties of methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate?

methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate has a molecular weight of 540.43 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 170811633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).