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

C17H23BFNO5 — CID 174204305

IUPAC2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC1(C)OB(c2ccc(C3CC(O)CN3C(=O)O)cc2F)OC1(C)C
InChIInChI=1S/C17H23BFNO5/c1-16(2)17(3,4)25-18(24-16)12-6-5-10(7-13(12)19)14-8-11(21)9-20(14)15(22)23/h5-7,11,14,21H,8-9H2,1-4H3,(H,22,23)
InChIKeyOWNMTQDWTQSXOT-UHFFFAOYSA-N
MW351.18 g/mol
LogP1.91
Rot. Bonds2

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

2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 174204305) has the molecular formula C17H23BFNO5 and a molecular weight of 351.18 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID174204305
Molecular FormulaC17H23BFNO5
Molecular Weight351.18 g/mol
Exact Mass351.17
IUPAC Name2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC1(C)OB(c2ccc(C3CC(O)CN3C(=O)O)cc2F)OC1(C)C
InChIInChI=1S/C17H23BFNO5/c1-16(2)17(3,4)25-18(24-16)12-6-5-10(7-13(12)19)14-8-11(21)9-20(14)15(22)23/h5-7,11,14,21H,8-9H2,1-4H3,(H,22,23)
InChIKeyOWNMTQDWTQSXOT-UHFFFAOYSA-N
XLogP1.91
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 51.91
H-Bond Donors ≤ 52
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 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 174204305) is 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid is CC1(C)OB(c2ccc(C3CC(O)CN3C(=O)O)cc2F)OC1(C)C.
What is the InChIKey of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is OWNMTQDWTQSXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BFNO5/c1-16(2)17(3,4)25-18(24-16)12-6-5-10(7-13(12)19)14-8-11(21)9-20(14)15(22)23/h5-7,11,14,21H,8-9H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid?
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 351.18 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174204305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).