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

C20H26BNO4 — CID 155729108

IUPAC3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one
SMILESCOC1(C#Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CCN(C)C1=O
InChIInChI=1S/C20H26BNO4/c1-18(2)19(3,4)26-21(25-18)16-9-7-8-15(14-16)10-11-20(24-6)12-13-22(5)17(20)23/h7-9,14H,12-13H2,1-6H3
InChIKeyOTDCIKPNQIHCON-UHFFFAOYSA-N
MW355.24 g/mol
LogP1.58
Rot. Bonds2

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

3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one (PubChem CID 155729108) has the molecular formula C20H26BNO4 and a molecular weight of 355.24 g/mol. Its IUPAC name is 3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one
PubChem CID155729108
Molecular FormulaC20H26BNO4
Molecular Weight355.24 g/mol
Exact Mass355.20
IUPAC Name3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one
SMILESCOC1(C#Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CCN(C)C1=O
InChIInChI=1S/C20H26BNO4/c1-18(2)19(3,4)26-21(25-18)16-9-7-8-15(14-16)10-11-20(24-6)12-13-22(5)17(20)23/h7-9,14H,12-13H2,1-6H3
InChIKeyOTDCIKPNQIHCON-UHFFFAOYSA-N
XLogP1.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one?
The IUPAC name of 3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one (CID 155729108) is 3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one.
What is the SMILES notation for 3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one?
The canonical SMILES for 3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one is COC1(C#Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CCN(C)C1=O.
What is the InChIKey of 3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one?
The InChIKey is OTDCIKPNQIHCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO4/c1-18(2)19(3,4)26-21(25-18)16-9-7-8-15(14-16)10-11-20(24-6)12-13-22(5)17(20)23/h7-9,14H,12-13H2,1-6H3.
What are the key properties of 3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one?
3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one has a molecular weight of 355.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one is sourced from PubChem (CID 155729108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).