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

C31H35BN2O4 — CID 170810947

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

9H-fluoren-9-ylmethyl N-[3-(2-amino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810947) has the molecular formula C31H35BN2O4 and a molecular weight of 510.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(2-amino-5-methylphenyl)-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-(2-amino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170810947
• Molecular Formula: C31H35BN2O4
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.27
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(2-amino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: Cc1ccc(N)c(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C31H35BN2O4/c1-20-14-15-28(33)21(16-20)17-22(32-37-30(2,3)31(4,5)38-32)18-34-29(35)36-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,27H,18-19,33H2,1-5H3,(H,34,35)
• InChIKey: LSWVJBOEKACSJV-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 82.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2-amino-5-methylphenyl)-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-(2-amino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810947) is 9H-fluoren-9-ylmethyl N-[3-(2-amino-5-methylphenyl)-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-(2-amino-5-methylphenyl)-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-(2-amino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1ccc(N)c(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)c1.

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

The InChIKey is LSWVJBOEKACSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BN2O4/c1-20-14-15-28(33)21(16-20)17-22(32-37-30(2,3)31(4,5)38-32)18-34-29(35)36-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,27H,18-19,33H2,1-5H3,(H,34,35).

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

9H-fluoren-9-ylmethyl N-[3-(2-amino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 510.44 g/mol, XLogP of 6.13, 6 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-(2-amino-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).