methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate

C15H25BFNO4 — CID 171114614

IUPACmethyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(=C(F)B2OC(C)(C)C(C)(C)O2)C1(C)C
InChIInChI=1S/C15H25BFNO4/c1-13(2)10(8-9-18(13)12(19)20-7)11(17)16-21-14(3,4)15(5,6)22-16/h8-9H2,1-7H3
InChIKeySQVQMPSZMGNPKF-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.09
Rot. Bonds1

About methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate

methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 171114614) has the molecular formula C15H25BFNO4 and a molecular weight of 313.18 g/mol. Its IUPAC name is methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID171114614
Molecular FormulaC15H25BFNO4
Molecular Weight313.18 g/mol
Exact Mass313.19
IUPAC Namemethyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(=C(F)B2OC(C)(C)C(C)(C)O2)C1(C)C
InChIInChI=1S/C15H25BFNO4/c1-13(2)10(8-9-18(13)12(19)20-7)11(17)16-21-14(3,4)15(5,6)22-16/h8-9H2,1-7H3
InChIKeySQVQMPSZMGNPKF-UHFFFAOYSA-N
XLogP3.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
CID 171114097
methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate
CID 171113528
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-propylpiperidine
CID 171112005
tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
CID 171113310
6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one
CID 171113532
8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one
CID 171113812
2-[(4,4-difluorocyclohexylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114561
methyl 2,2-dimethylazetidine-1-carboxylate
CID 126990009
N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
CID 171113623
2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113321
2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptane-6-carboxylic acid
CID 171113403
4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid
CID 171112641

Frequently Asked Questions

What is the IUPAC name of methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate (CID 171114614) is methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate is COC(=O)N1CCC(=C(F)B2OC(C)(C)C(C)(C)O2)C1(C)C.
What is the InChIKey of methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is SQVQMPSZMGNPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BFNO4/c1-13(2)10(8-9-18(13)12(19)20-7)11(17)16-21-14(3,4)15(5,6)22-16/h8-9H2,1-7H3.
What are the key properties of methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 313.18 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 171114614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).