5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid

C15H20BClN2O4 — CID 170806729

IUPAC5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid
SMILESCC1(C)OB(C(=Cc2cc(C(=O)O)cnc2Cl)CN)OC1(C)C
InChIInChI=1S/C15H20BClN2O4/c1-14(2)15(3,4)23-16(22-14)11(7-18)6-9-5-10(13(20)21)8-19-12(9)17/h5-6,8H,7,18H2,1-4H3,(H,20,21)
InChIKeyOOWDJZMBIRVBOX-UHFFFAOYSA-N
MW338.60 g/mol
LogP2.41
Rot. Bonds4

About 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid (PubChem CID 170806729) has the molecular formula C15H20BClN2O4 and a molecular weight of 338.60 g/mol. Its IUPAC name is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid
PubChem CID170806729
Molecular FormulaC15H20BClN2O4
Molecular Weight338.60 g/mol
Exact Mass338.12
IUPAC Name5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid
SMILESCC1(C)OB(C(=Cc2cc(C(=O)O)cnc2Cl)CN)OC1(C)C
InChIInChI=1S/C15H20BClN2O4/c1-14(2)15(3,4)23-16(22-14)11(7-18)6-9-5-10(13(20)21)8-19-12(9)17/h5-6,8H,7,18H2,1-4H3,(H,20,21)
InChIKeyOOWDJZMBIRVBOX-UHFFFAOYSA-N
XLogP2.41
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid?
The IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid (CID 170806729) is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid is CC1(C)OB(C(=Cc2cc(C(=O)O)cnc2Cl)CN)OC1(C)C.
What is the InChIKey of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid?
The InChIKey is OOWDJZMBIRVBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BClN2O4/c1-14(2)15(3,4)23-16(22-14)11(7-18)6-9-5-10(13(20)21)8-19-12(9)17/h5-6,8H,7,18H2,1-4H3,(H,20,21).
What are the key properties of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid?
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid has a molecular weight of 338.60 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 170806729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).