(3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C18H25BFNO3 — CID 162343103

IUPAC(3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(F)CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C18H25BFNO3/c1-16(2)17(3,4)24-19(23-16)14-8-6-13(7-9-14)15(22)21-11-10-18(5,20)12-21/h6-9H,10-12H2,1-5H3
InChIKeyALBAEDRJJUTIMY-UHFFFAOYSA-N
MW333.21 g/mol
LogP2.56
Rot. Bonds2

About (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 162343103) has the molecular formula C18H25BFNO3 and a molecular weight of 333.21 g/mol. Its IUPAC name is (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID162343103
Molecular FormulaC18H25BFNO3
Molecular Weight333.21 g/mol
Exact Mass333.19
IUPAC Name(3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(F)CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C18H25BFNO3/c1-16(2)17(3,4)24-19(23-16)14-8-6-13(7-9-14)15(22)21-11-10-18(5,20)12-21/h6-9H,10-12H2,1-5H3
InChIKeyALBAEDRJJUTIMY-UHFFFAOYSA-N
XLogP2.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 162343103) is (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(F)CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is ALBAEDRJJUTIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO3/c1-16(2)17(3,4)24-19(23-16)14-8-6-13(7-9-14)15(22)21-11-10-18(5,20)12-21/h6-9H,10-12H2,1-5H3.
What are the key properties of (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 333.21 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 162343103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).