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

C29H30BNO7 — CID 170810849

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

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid (PubChem CID 170810849) has the molecular formula C29H30BNO7 and a molecular weight of 515.37 g/mol. Its IUPAC name is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid
• PubChem CID: 170810849
• Molecular Formula: C29H30BNO7
• Molecular Weight: 515.37 g/mol
• Exact Mass: 515.21
• IUPAC Name: 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid
• SMILES: CC1(C)OB(C(=Cc2ccc(C(=O)O)o2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C29H30BNO7/c1-28(2)29(3,4)38-30(37-28)18(15-19-13-14-25(36-19)26(32)33)16-31-27(34)35-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24H,16-17H2,1-4H3,(H,31,34)(H,32,33)
• InChIKey: XHULCBJDLDRAMD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 107.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.37
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
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 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid?

The IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid (CID 170810849) is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid.

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

The canonical SMILES for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid is CC1(C)OB(C(=Cc2ccc(C(=O)O)o2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

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

The InChIKey is XHULCBJDLDRAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BNO7/c1-28(2)29(3,4)38-30(37-28)18(15-19-13-14-25(36-19)26(32)33)16-31-27(34)35-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24H,16-17H2,1-4H3,(H,31,34)(H,32,33).

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

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid has a molecular weight of 515.37 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid is sourced from PubChem (CID 170810849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).