methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate

C18H26BNO5 — CID 170807106

About methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate

methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate (PubChem CID 170807106) has the molecular formula C18H26BNO5 and a molecular weight of 347.22 g/mol. Its IUPAC name is methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate
• PubChem CID: 170807106
• Molecular Formula: C18H26BNO5
• Molecular Weight: 347.22 g/mol
• Exact Mass: 347.19
• IUPAC Name: methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C18H26BNO5/c1-17(2)18(3,4)25-19(24-17)14(11-20)10-13-6-8-15(9-7-13)23-12-16(21)22-5/h6-10H,11-12,20H2,1-5H3
• InChIKey: ZGPLQAYMNKHCNC-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 80.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.22
LogP ≤ 5	2.21
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 methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate (CID 170807106) is methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate is COC(=O)COc1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate?

The InChIKey is ZGPLQAYMNKHCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO5/c1-17(2)18(3,4)25-19(24-17)14(11-20)10-13-6-8-15(9-7-13)23-12-16(21)22-5/h6-10H,11-12,20H2,1-5H3.

What are the key properties of methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate?

methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate has a molecular weight of 347.22 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 170807106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).