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

C15H22BNO4 — CID 56973232

IUPACN-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCOc1cc(NC(C)=O)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H22BNO4/c1-10(18)17-12-7-11(8-13(9-12)19-6)16-20-14(2,3)15(4,5)21-16/h7-9H,1-6H3,(H,17,18)
InChIKeyYQMPTNCBELBGKI-UHFFFAOYSA-N
MW291.16 g/mol
LogP1.95
Rot. Bonds3

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

N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 56973232) has the molecular formula C15H22BNO4 and a molecular weight of 291.16 g/mol. Its IUPAC name is N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID56973232
Molecular FormulaC15H22BNO4
Molecular Weight291.16 g/mol
Exact Mass291.16
IUPAC NameN-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCOc1cc(NC(C)=O)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H22BNO4/c1-10(18)17-12-7-11(8-13(9-12)19-6)16-20-14(2,3)15(4,5)21-16/h7-9H,1-6H3,(H,17,18)
InChIKeyYQMPTNCBELBGKI-UHFFFAOYSA-N
XLogP1.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 51.95
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-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 56973232) is N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is COc1cc(NC(C)=O)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is YQMPTNCBELBGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO4/c1-10(18)17-12-7-11(8-13(9-12)19-6)16-20-14(2,3)15(4,5)21-16/h7-9H,1-6H3,(H,17,18).
What are the key properties of N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 291.16 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 56973232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).