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

C30H30BClN2O6 — CID 170811606

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

6-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid (PubChem CID 170811606) has the molecular formula C30H30BClN2O6 and a molecular weight of 560.84 g/mol. Its IUPAC name is 6-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid
• PubChem CID: 170811606
• Molecular Formula: C30H30BClN2O6
• Molecular Weight: 560.84 g/mol
• Exact Mass: 560.19
• IUPAC Name: 6-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid
• SMILES: CC1(C)OB(C(=Cc2ccc(Cl)nc2C(=O)O)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C30H30BClN2O6/c1-29(2)30(3,4)40-31(39-29)19(15-18-13-14-25(32)34-26(18)27(35)36)16-33-28(37)38-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24H,16-17H2,1-4H3,(H,33,37)(H,35,36)
• InChIKey: IHCSTUJSLHEGAE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.84
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 6-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid (CID 170811606) is 6-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid is CC1(C)OB(C(=Cc2ccc(Cl)nc2C(=O)O)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

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

The InChIKey is IHCSTUJSLHEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BClN2O6/c1-29(2)30(3,4)40-31(39-29)19(15-18-13-14-25(32)34-26(18)27(35)36)16-33-28(37)38-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24H,16-17H2,1-4H3,(H,33,37)(H,35,36).

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

6-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid has a molecular weight of 560.84 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170811606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).