N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide

C15H21BN2O3 — CID 123663894

IUPACN-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C
InChIInChI=1S/C15H21BN2O3/c1-7-13(19)18-12-8-11(9-17-10(12)2)16-20-14(3,4)15(5,6)21-16/h7-9H,1H2,2-6H3,(H,18,19)
InChIKeyOOBOOIIYYPSWJW-UHFFFAOYSA-N
MW288.16 g/mol
LogP1.81
Rot. Bonds3

About N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide

N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 123663894) has the molecular formula C15H21BN2O3 and a molecular weight of 288.16 g/mol. Its IUPAC name is N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide
PubChem CID123663894
Molecular FormulaC15H21BN2O3
Molecular Weight288.16 g/mol
Exact Mass288.16
IUPAC NameN-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C
InChIInChI=1S/C15H21BN2O3/c1-7-13(19)18-12-8-11(9-17-10(12)2)16-20-14(3,4)15(5,6)21-16/h7-9H,1H2,2-6H3,(H,18,19)
InChIKeyOOBOOIIYYPSWJW-UHFFFAOYSA-N
XLogP1.81
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide (CID 123663894) is N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C.
What is the InChIKey of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is OOBOOIIYYPSWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O3/c1-7-13(19)18-12-8-11(9-17-10(12)2)16-20-14(3,4)15(5,6)21-16/h7-9H,1H2,2-6H3,(H,18,19).
What are the key properties of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide?
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 288.16 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 123663894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).