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

C15H22BNO3 — CID 75176080

IUPACN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H22BNO3/c1-6-13(18)17-12-9-7-11(8-10-12)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3,(H,17,18)
InChIKeyWTQZLABSDSKGLC-UHFFFAOYSA-N
MW275.16 g/mol
LogP2.33
Rot. Bonds3

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

N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (PubChem CID 75176080) has the molecular formula C15H22BNO3 and a molecular weight of 275.16 g/mol. Its IUPAC name is N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
PubChem CID75176080
Molecular FormulaC15H22BNO3
Molecular Weight275.16 g/mol
Exact Mass275.17
IUPAC NameN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H22BNO3/c1-6-13(18)17-12-9-7-11(8-10-12)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3,(H,17,18)
InChIKeyWTQZLABSDSKGLC-UHFFFAOYSA-N
XLogP2.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The IUPAC name of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (CID 75176080) is N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.
What is the SMILES notation for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The canonical SMILES for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is CCC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The InChIKey is WTQZLABSDSKGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO3/c1-6-13(18)17-12-9-7-11(8-10-12)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3,(H,17,18).
What are the key properties of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide has a molecular weight of 275.16 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is sourced from PubChem (CID 75176080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).