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

C33H36BNO6 — CID 170811832

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

9H-fluoren-9-ylmethyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811832) has the molecular formula C33H36BNO6 and a molecular weight of 553.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-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-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811832
• Molecular Formula: C33H36BNO6
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.26
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2cccc(C3OCCO3)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C33H36BNO6/c1-32(2)33(3,4)41-34(40-32)24(19-22-10-9-11-23(18-22)30-37-16-17-38-30)20-35-31(36)39-21-29-27-14-7-5-12-25(27)26-13-6-8-15-28(26)29/h5-15,18-19,29-30H,16-17,20-21H2,1-4H3,(H,35,36)
• InChIKey: MRXDXPNYSSSRQN-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-(1,3-dioxolan-2-yl)phenyl]-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-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811832) is 9H-fluoren-9-ylmethyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-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-[3-(1,3-dioxolan-2-yl)phenyl]-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-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cccc(C3OCCO3)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

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

The InChIKey is MRXDXPNYSSSRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BNO6/c1-32(2)33(3,4)41-34(40-32)24(19-22-10-9-11-23(18-22)30-37-16-17-38-30)20-35-31(36)39-21-29-27-14-7-5-12-25(27)26-13-6-8-15-28(26)29/h5-15,18-19,29-30H,16-17,20-21H2,1-4H3,(H,35,36).

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

9H-fluoren-9-ylmethyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 553.46 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).