2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate

C17H27FO2 — CID 71196220

IUPAC2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
SMILESCC(C)=CC(F)(C(=O)OC1CC2CCC1C2)C(C)(C)C
InChIInChI=1S/C17H27FO2/c1-11(2)10-17(18,16(3,4)5)15(19)20-14-9-12-6-7-13(14)8-12/h10,12-14H,6-9H2,1-5H3
InChIKeyNZELHYPRAPJAAJ-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.44
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate

2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate (PubChem CID 71196220) has the molecular formula C17H27FO2 and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
PubChem CID71196220
Molecular FormulaC17H27FO2
Molecular Weight282.40 g/mol
Exact Mass282.20
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
SMILESCC(C)=CC(F)(C(=O)OC1CC2CCC1C2)C(C)(C)C
InChIInChI=1S/C17H27FO2/c1-11(2)10-17(18,16(3,4)5)15(19)20-14-9-12-6-7-13(14)8-12/h10,12-14H,6-9H2,1-5H3
InChIKeyNZELHYPRAPJAAJ-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate (CID 71196220) is 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate is CC(C)=CC(F)(C(=O)OC1CC2CCC1C2)C(C)(C)C.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
The InChIKey is NZELHYPRAPJAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO2/c1-11(2)10-17(18,16(3,4)5)15(19)20-14-9-12-6-7-13(14)8-12/h10,12-14H,6-9H2,1-5H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate?
2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate has a molecular weight of 282.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate is sourced from PubChem (CID 71196220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).