methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate

C15H26BFO4 — CID 140646781

IUPACmethyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
SMILESCOC(=O)CC1CC(B2OC(C)(C)C(C)(C)O2)CCC1F
InChIInChI=1S/C15H26BFO4/c1-14(2)15(3,4)21-16(20-14)11-6-7-12(17)10(8-11)9-13(18)19-5/h10-12H,6-9H2,1-5H3
InChIKeyCSKUUTVUXZTQNW-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.15
Rot. Bonds3

About methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate

methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate (PubChem CID 140646781) has the molecular formula C15H26BFO4 and a molecular weight of 300.18 g/mol. Its IUPAC name is methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
PubChem CID140646781
Molecular FormulaC15H26BFO4
Molecular Weight300.18 g/mol
Exact Mass300.19
IUPAC Namemethyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
SMILESCOC(=O)CC1CC(B2OC(C)(C)C(C)(C)O2)CCC1F
InChIInChI=1S/C15H26BFO4/c1-14(2)15(3,4)21-16(20-14)11-6-7-12(17)10(8-11)9-13(18)19-5/h10-12H,6-9H2,1-5H3
InChIKeyCSKUUTVUXZTQNW-UHFFFAOYSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.15
H-Bond Donors ≤ 50
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 methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate?
The IUPAC name of methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate (CID 140646781) is methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate is COC(=O)CC1CC(B2OC(C)(C)C(C)(C)O2)CCC1F.
What is the InChIKey of methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate?
The InChIKey is CSKUUTVUXZTQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BFO4/c1-14(2)15(3,4)21-16(20-14)11-6-7-12(17)10(8-11)9-13(18)19-5/h10-12H,6-9H2,1-5H3.
What are the key properties of methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate?
methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate has a molecular weight of 300.18 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate is sourced from PubChem (CID 140646781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).