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

C14H21BN2O3 — CID 68941072

IUPACN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide
SMILESCCC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H21BN2O3/c1-6-12(18)17-11-7-10(8-16-9-11)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3,(H,17,18)
InChIKeyUBYJFRRAGADVPH-UHFFFAOYSA-N
MW276.14 g/mol
LogP1.73
Rot. Bonds3

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

N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide (PubChem CID 68941072) has the molecular formula C14H21BN2O3 and a molecular weight of 276.14 g/mol. Its IUPAC name is N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide
PubChem CID68941072
Molecular FormulaC14H21BN2O3
Molecular Weight276.14 g/mol
Exact Mass276.16
IUPAC NameN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide
SMILESCCC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H21BN2O3/c1-6-12(18)17-11-7-10(8-16-9-11)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3,(H,17,18)
InChIKeyUBYJFRRAGADVPH-UHFFFAOYSA-N
XLogP1.73
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide?
The IUPAC name of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide (CID 68941072) is N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide.
What is the SMILES notation for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide?
The canonical SMILES for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide is CCC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide?
The InChIKey is UBYJFRRAGADVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O3/c1-6-12(18)17-11-7-10(8-16-9-11)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3,(H,17,18).
What are the key properties of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide?
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide has a molecular weight of 276.14 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanamide is sourced from PubChem (CID 68941072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).