1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine

C18H25BFNO2 — CID 171111962

IUPAC1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
SMILESCC1(C)OB(C(F)=C2CCN(Cc3ccccc3)C2)OC1(C)C
InChIInChI=1S/C18H25BFNO2/c1-17(2)18(3,4)23-19(22-17)16(20)15-10-11-21(13-15)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyXVWMWRXJMGYWNQ-UHFFFAOYSA-N
MW317.21 g/mol
LogP3.75
Rot. Bonds3

About 1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine

1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine (PubChem CID 171111962) has the molecular formula C18H25BFNO2 and a molecular weight of 317.21 g/mol. Its IUPAC name is 1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
PubChem CID171111962
Molecular FormulaC18H25BFNO2
Molecular Weight317.21 g/mol
Exact Mass317.20
IUPAC Name1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
SMILESCC1(C)OB(C(F)=C2CCN(Cc3ccccc3)C2)OC1(C)C
InChIInChI=1S/C18H25BFNO2/c1-17(2)18(3,4)23-19(22-17)16(20)15-10-11-21(13-15)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyXVWMWRXJMGYWNQ-UHFFFAOYSA-N
XLogP3.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-3-methylpiperidine
CID 171113364
1-benzyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;hydrochloride
CID 146049485
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-propylpiperidine
CID 171112005
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(1-phenylethyl)piperidine
CID 171114588
1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;hydrochloride
CID 155920966
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
1-benzyl-4-[fluoro(thiophen-2-yl)methylidene]piperidine
CID 86242127
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
1-benzyl-3-methylazetidin-3-ol;hydrochloride
CID 155289836
1-benzyl-4,5-diethyl-3,6-dihydro-2H-pyridine
CID 70971463
2-(1-benzylpiperidin-4-ylidene)propanenitrile
CID 20686977
1-benzyl-4-[(Z)-1-fluoro-3-phenylprop-2-enylidene]piperidine
CID 71505250

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine?
The IUPAC name of 1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine (CID 171111962) is 1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine.
What is the SMILES notation for 1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine?
The canonical SMILES for 1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine is CC1(C)OB(C(F)=C2CCN(Cc3ccccc3)C2)OC1(C)C.
What is the InChIKey of 1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine?
The InChIKey is XVWMWRXJMGYWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO2/c1-17(2)18(3,4)23-19(22-17)16(20)15-10-11-21(13-15)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3.
What are the key properties of 1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine?
1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine has a molecular weight of 317.21 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine is sourced from PubChem (CID 171111962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).