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

C17H24BNO4 — CID 166609170

IUPAC1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CCCC1=O
InChIInChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)12-8-9-14(21-5)13(11-12)19-10-6-7-15(19)20/h8-9,11H,6-7,10H2,1-5H3
InChIKeyUTAFSQWKLLGSOP-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.12
Rot. Bonds3

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

1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (PubChem CID 166609170) has the molecular formula C17H24BNO4 and a molecular weight of 317.19 g/mol. Its IUPAC name is 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
PubChem CID166609170
Molecular FormulaC17H24BNO4
Molecular Weight317.19 g/mol
Exact Mass317.18
IUPAC Name1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CCCC1=O
InChIInChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)12-8-9-14(21-5)13(11-12)19-10-6-7-15(19)20/h8-9,11H,6-7,10H2,1-5H3
InChIKeyUTAFSQWKLLGSOP-UHFFFAOYSA-N
XLogP2.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.12
H-Bond Donors ≤ 50
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 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (CID 166609170) is 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CCCC1=O.
What is the InChIKey of 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The InChIKey is UTAFSQWKLLGSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)12-8-9-14(21-5)13(11-12)19-10-6-7-15(19)20/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one has a molecular weight of 317.19 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 166609170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).