methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate

C30H33BN4O6 — CID 170811823

About methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate

methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate (PubChem CID 170811823) has the molecular formula C30H33BN4O6 and a molecular weight of 556.43 g/mol. Its IUPAC name is methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
• PubChem CID: 170811823
• Molecular Formula: C30H33BN4O6
• Molecular Weight: 556.43 g/mol
• Exact Mass: 556.25
• IUPAC Name: methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
• SMILES: COC(=O)c1nc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)cnc1N
• InChI: InChI=1S/C30H33BN4O6/c1-29(2)30(3,4)41-31(40-29)18(14-19-16-33-26(32)25(35-19)27(36)38-5)15-34-28(37)39-17-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24/h6-14,16,24H,15,17H2,1-5H3,(H2,32,33)(H,34,37)
• InChIKey: CBMKTJFMKCUNGF-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 134.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?

The IUPAC name of methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate (CID 170811823) is methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate.

What is the SMILES notation for methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?

The canonical SMILES for methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate is COC(=O)c1nc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)cnc1N.

What is the InChIKey of methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?

The InChIKey is CBMKTJFMKCUNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BN4O6/c1-29(2)30(3,4)41-31(40-29)18(14-19-16-33-26(32)25(35-19)27(36)38-5)15-34-28(37)39-17-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24/h6-14,16,24H,15,17H2,1-5H3,(H2,32,33)(H,34,37).

What are the key properties of methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?

methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate has a molecular weight of 556.43 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate is sourced from PubChem (CID 170811823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).