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

C16H23BN2O4 — CID 170814559

IUPAC6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
SMILESCNCC(=Cc1ccc(C(=O)O)cn1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BN2O4/c1-15(2)16(3,4)23-17(22-15)12(10-18-5)8-13-7-6-11(9-19-13)14(20)21/h6-9,18H,10H2,1-5H3,(H,20,21)
InChIKeyRHJQZYRVDJMGSY-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.01
Rot. Bonds5

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

6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid (PubChem CID 170814559) has the molecular formula C16H23BN2O4 and a molecular weight of 318.18 g/mol. Its IUPAC name is 6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
PubChem CID170814559
Molecular FormulaC16H23BN2O4
Molecular Weight318.18 g/mol
Exact Mass318.18
IUPAC Name6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
SMILESCNCC(=Cc1ccc(C(=O)O)cn1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BN2O4/c1-15(2)16(3,4)23-17(22-15)12(10-18-5)8-13-7-6-11(9-19-13)14(20)21/h6-9,18H,10H2,1-5H3,(H,20,21)
InChIKeyRHJQZYRVDJMGSY-UHFFFAOYSA-N
XLogP2.01
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815378
methyl 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylate
CID 170806745
3-(5-bromopyrazin-2-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815372
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate
CID 170809960
6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxamide
CID 170814466
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-2-amine
CID 170813926
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170807814
benzyl N-[3-(5-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812305
ethyl 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170815466
4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170814772
N-methyl-3-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813876
3-(6-methoxy-3-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814249

Frequently Asked Questions

What is the IUPAC name of 6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid (CID 170814559) is 6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid is CNCC(=Cc1ccc(C(=O)O)cn1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
The InChIKey is RHJQZYRVDJMGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O4/c1-15(2)16(3,4)23-17(22-15)12(10-18-5)8-13-7-6-11(9-19-13)14(20)21/h6-9,18H,10H2,1-5H3,(H,20,21).
What are the key properties of 6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid?
6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid has a molecular weight of 318.18 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 170814559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).