1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one

C22H27BFNO3 — CID 171114129

IUPAC1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C#CCN2CCCC2=O)cc1
InChIInChI=1S/C22H27BFNO3/c1-16(20(24)23-27-21(2,3)22(4,5)28-23)18-12-10-17(11-13-18)8-6-14-25-15-7-9-19(25)26/h10-13H,7,9,14-15H2,1-5H3
InChIKeyNLYGOJBRWWZZTK-UHFFFAOYSA-N
MW383.27 g/mol
LogP3.99
Rot. Bonds3

About 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one

1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one (PubChem CID 171114129) has the molecular formula C22H27BFNO3 and a molecular weight of 383.27 g/mol. Its IUPAC name is 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one
PubChem CID171114129
Molecular FormulaC22H27BFNO3
Molecular Weight383.27 g/mol
Exact Mass383.21
IUPAC Name1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C#CCN2CCCC2=O)cc1
InChIInChI=1S/C22H27BFNO3/c1-16(20(24)23-27-21(2,3)22(4,5)28-23)18-12-10-17(11-13-18)8-6-14-25-15-7-9-19(25)26/h10-13H,7,9,14-15H2,1-5H3
InChIKeyNLYGOJBRWWZZTK-UHFFFAOYSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one (CID 171114129) is 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C#CCN2CCCC2=O)cc1.
What is the InChIKey of 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one?
The InChIKey is NLYGOJBRWWZZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BFNO3/c1-16(20(24)23-27-21(2,3)22(4,5)28-23)18-12-10-17(11-13-18)8-6-14-25-15-7-9-19(25)26/h10-13H,7,9,14-15H2,1-5H3.
What are the key properties of 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one?
1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one has a molecular weight of 383.27 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 171114129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).