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

C35H41BN2O4 — CID 170811924

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

9H-fluoren-9-ylmethyl N-[3-(4-piperidin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811924) has the molecular formula C35H41BN2O4 and a molecular weight of 564.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4-piperidin-4-ylphenyl)-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-(4-piperidin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811924
• Molecular Formula: C35H41BN2O4
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.32
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(4-piperidin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccc(C3CCNCC3)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C35H41BN2O4/c1-34(2)35(3,4)42-36(41-34)27(21-24-13-15-25(16-14-24)26-17-19-37-20-18-26)22-38-33(39)40-23-32-30-11-7-5-9-28(30)29-10-6-8-12-31(29)32/h5-16,21,26,32,37H,17-20,22-23H2,1-4H3,(H,38,39)
• InChIKey: DUCBPSDJZNSNNI-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(4-piperidin-4-ylphenyl)-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-(4-piperidin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811924) is 9H-fluoren-9-ylmethyl N-[3-(4-piperidin-4-ylphenyl)-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-(4-piperidin-4-ylphenyl)-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-(4-piperidin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc(C3CCNCC3)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

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

The InChIKey is DUCBPSDJZNSNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BN2O4/c1-34(2)35(3,4)42-36(41-34)27(21-24-13-15-25(16-14-24)26-17-19-37-20-18-26)22-38-33(39)40-23-32-30-11-7-5-9-28(30)29-10-6-8-12-31(29)32/h5-16,21,26,32,37H,17-20,22-23H2,1-4H3,(H,38,39).

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

9H-fluoren-9-ylmethyl N-[3-(4-piperidin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 564.54 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(4-piperidin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).