3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid

C18H27BFNO4 — CID 171113363

IUPAC3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1c(C)cn(CCC(=O)O)c1C
InChIInChI=1S/C18H27BFNO4/c1-11-10-21(9-8-14(22)23)13(3)15(11)12(2)16(20)19-24-17(4,5)18(6,7)25-19/h10H,8-9H2,1-7H3,(H,22,23)
InChIKeyVRUGSNKGDHKAJT-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.91
Rot. Bonds5

About 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid

3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid (PubChem CID 171113363) has the molecular formula C18H27BFNO4 and a molecular weight of 351.23 g/mol. Its IUPAC name is 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid
PubChem CID171113363
Molecular FormulaC18H27BFNO4
Molecular Weight351.23 g/mol
Exact Mass351.20
IUPAC Name3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1c(C)cn(CCC(=O)O)c1C
InChIInChI=1S/C18H27BFNO4/c1-11-10-21(9-8-14(22)23)13(3)15(11)12(2)16(20)19-24-17(4,5)18(6,7)25-19/h10H,8-9H2,1-7H3,(H,22,23)
InChIKeyVRUGSNKGDHKAJT-UHFFFAOYSA-N
XLogP3.91
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
CID 170861232
5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid
CID 171114615
2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile
CID 171113739
1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one
CID 171111393
2,4-dimethyl-1-prop-2-enylpyrrole-3-carboxylic acid
CID 67983114
[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171112502
1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine
CID 171111965
2-(1-fluoro-2-naphthalen-2-ylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113367
1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
CID 171113774
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
CID 171113950
4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol
CID 171114141

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid (CID 171113363) is 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1c(C)cn(CCC(=O)O)c1C.
What is the InChIKey of 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid?
The InChIKey is VRUGSNKGDHKAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BFNO4/c1-11-10-21(9-8-14(22)23)13(3)15(11)12(2)16(20)19-24-17(4,5)18(6,7)25-19/h10H,8-9H2,1-7H3,(H,22,23).
What are the key properties of 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid?
3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid has a molecular weight of 351.23 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid is sourced from PubChem (CID 171113363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).