1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid

C20H27BFNO4 — CID 171112476

IUPAC1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C)OB(C(F)=C(CN2CCC(C(=O)O)C2)c2ccccc2)OC1(C)C
InChIInChI=1S/C20H27BFNO4/c1-19(2)20(3,4)27-21(26-19)17(22)16(14-8-6-5-7-9-14)13-23-11-10-15(12-23)18(24)25/h5-9,15H,10-13H2,1-4H3,(H,24,25)
InChIKeyRZWSJXYGJVKSMO-UHFFFAOYSA-N
MW375.25 g/mol
LogP3.41
Rot. Bonds5

About 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid

1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid (PubChem CID 171112476) has the molecular formula C20H27BFNO4 and a molecular weight of 375.25 g/mol. Its IUPAC name is 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid
PubChem CID171112476
Molecular FormulaC20H27BFNO4
Molecular Weight375.25 g/mol
Exact Mass375.20
IUPAC Name1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C)OB(C(F)=C(CN2CCC(C(=O)O)C2)c2ccccc2)OC1(C)C
InChIInChI=1S/C20H27BFNO4/c1-19(2)20(3,4)27-21(26-19)17(22)16(14-8-6-5-7-9-14)13-23-11-10-15(12-23)18(24)25/h5-9,15H,10-13H2,1-4H3,(H,24,25)
InChIKeyRZWSJXYGJVKSMO-UHFFFAOYSA-N
XLogP3.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.41
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 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid (CID 171112476) is 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid is CC1(C)OB(C(F)=C(CN2CCC(C(=O)O)C2)c2ccccc2)OC1(C)C.
What is the InChIKey of 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RZWSJXYGJVKSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BFNO4/c1-19(2)20(3,4)27-21(26-19)17(22)16(14-8-6-5-7-9-14)13-23-11-10-15(12-23)18(24)25/h5-9,15H,10-13H2,1-4H3,(H,24,25).
What are the key properties of 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid has a molecular weight of 375.25 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 171112476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).