9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C30H34BN3O5 — CID 170811209

About 9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811209) has the molecular formula C30H34BN3O5 and a molecular weight of 527.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-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-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811209
• Molecular Formula: C30H34BN3O5
• Molecular Weight: 527.43 g/mol
• Exact Mass: 527.26
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: COc1nc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)ccc1N
• InChI: InChI=1S/C30H34BN3O5/c1-29(2)30(3,4)39-31(38-29)19(16-20-14-15-26(32)27(34-20)36-5)17-33-28(35)37-18-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-16,25H,17-18,32H2,1-5H3,(H,33,35)
• InChIKey: QMOXGGQDJJFSDM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 104.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(5-amino-6-methoxy-2-pyridinyl)-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-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811209) is 9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-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-(5-amino-6-methoxy-2-pyridinyl)-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-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1nc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)ccc1N.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is QMOXGGQDJJFSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BN3O5/c1-29(2)30(3,4)39-31(38-29)19(16-20-14-15-26(32)27(34-20)36-5)17-33-28(35)37-18-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-16,25H,17-18,32H2,1-5H3,(H,33,35).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 527.43 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).