ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate

C14H19BF2O3 — CID 23250353

IUPACethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
SMILESCCOC(=O)C1=C(OB(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19BF2O3/c1-2-19-14(18)12-10-4-8-3-9(5-10)7-11(6-8)13(12)20-15(16)17/h8-11H,2-7H2,1H3
InChIKeyYEVWGJAWSUXOCE-UHFFFAOYSA-N
MW284.11 g/mol
LogP3.20
Rot. Bonds4

About ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate

ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate (PubChem CID 23250353) has the molecular formula C14H19BF2O3 and a molecular weight of 284.11 g/mol. Its IUPAC name is ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
PubChem CID23250353
Molecular FormulaC14H19BF2O3
Molecular Weight284.11 g/mol
Exact Mass284.14
IUPAC Nameethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
SMILESCCOC(=O)C1=C(OB(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19BF2O3/c1-2-19-14(18)12-10-4-8-3-9(5-10)7-11(6-8)13(12)20-15(16)17/h8-11H,2-7H2,1H3
InChIKeyYEVWGJAWSUXOCE-UHFFFAOYSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 53.20
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

Ethyl 5-oxotricyclo[4.3.1.1^3,8^]undecane-4-carboxylate difluoroborate
CID 139066298
Ethyl 5-hydroxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
CID 54678668
Ethyl tricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
CID 138966196
methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate
CID 102002807

Frequently Asked Questions

What is the IUPAC name of ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate?
The IUPAC name of ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate (CID 23250353) is ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate.
What is the SMILES notation for ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate?
The canonical SMILES for ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate is CCOC(=O)C1=C(OB(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate?
The InChIKey is YEVWGJAWSUXOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF2O3/c1-2-19-14(18)12-10-4-8-3-9(5-10)7-11(6-8)13(12)20-15(16)17/h8-11H,2-7H2,1H3.
What are the key properties of ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate?
ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate has a molecular weight of 284.11 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-difluoroboranyloxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate is sourced from PubChem (CID 23250353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).