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

C18H25BFNO3 — CID 139033704

IUPAC2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone
SMILESCC1(C)OB(c2ccc(CC(=O)N3CCCC3)cc2F)OC1(C)C
InChIInChI=1S/C18H25BFNO3/c1-17(2)18(3,4)24-19(23-17)14-8-7-13(11-15(14)20)12-16(22)21-9-5-6-10-21/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyZEEUDDZWPMPKLR-UHFFFAOYSA-N
MW333.21 g/mol
LogP2.29
Rot. Bonds3

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

2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone (PubChem CID 139033704) has the molecular formula C18H25BFNO3 and a molecular weight of 333.21 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone
PubChem CID139033704
Molecular FormulaC18H25BFNO3
Molecular Weight333.21 g/mol
Exact Mass333.19
IUPAC Name2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone
SMILESCC1(C)OB(c2ccc(CC(=O)N3CCCC3)cc2F)OC1(C)C
InChIInChI=1S/C18H25BFNO3/c1-17(2)18(3,4)24-19(23-17)14-8-7-13(11-15(14)20)12-16(22)21-9-5-6-10-21/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyZEEUDDZWPMPKLR-UHFFFAOYSA-N
XLogP2.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone (CID 139033704) is 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone is CC1(C)OB(c2ccc(CC(=O)N3CCCC3)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]-1-pyrrolidin-1-ylethanone?
The InChIKey is ZEEUDDZWPMPKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO3/c1-17(2)18(3,4)24-19(23-17)14-8-7-13(11-15(14)20)12-16(22)21-9-5-6-10-21/h7-8,11H,5-6,9-10,12H2,1-4H3.
What are the key properties of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone?
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 333.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 139033704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).