2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid

C17H23BClNO4 — CID 170806808

About 2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid

2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid (PubChem CID 170806808) has the molecular formula C17H23BClNO4 and a molecular weight of 351.64 g/mol. Its IUPAC name is 2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid
• PubChem CID: 170806808
• Molecular Formula: C17H23BClNO4
• Molecular Weight: 351.64 g/mol
• Exact Mass: 351.14
• IUPAC Name: 2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid
• SMILES: CC1(C)OB(C(=Cc2ccc(Cl)cc2CC(=O)O)CN)OC1(C)C
• InChI: InChI=1S/C17H23BClNO4/c1-16(2)17(3,4)24-18(23-16)13(10-20)7-11-5-6-14(19)8-12(11)9-15(21)22/h5-8H,9-10,20H2,1-4H3,(H,21,22)
• InChIKey: FECYZBJTBBDHHW-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.64
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid?

The IUPAC name of 2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid (CID 170806808) is 2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid.

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

The canonical SMILES for 2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid is CC1(C)OB(C(=Cc2ccc(Cl)cc2CC(=O)O)CN)OC1(C)C.

What is the InChIKey of 2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid?

The InChIKey is FECYZBJTBBDHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClNO4/c1-16(2)17(3,4)24-18(23-16)13(10-20)7-11-5-6-14(19)8-12(11)9-15(21)22/h5-8H,9-10,20H2,1-4H3,(H,21,22).

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

2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid has a molecular weight of 351.64 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid is sourced from PubChem (CID 170806808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).