[1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate

C20H23FO2 — CID 89475111

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2C3)CCc2c(F)cccc21
InChIInChI=1S/C20H23FO2/c1-12(2)19(22)23-20(17-11-13-6-7-14(17)10-13)9-8-15-16(20)4-3-5-18(15)21/h3-5,13-14,17H,1,6-11H2,2H3
InChIKeyJDAGKQOELVPIGB-UHFFFAOYSA-N
MW314.40 g/mol
LogP4.52
Rot. Bonds3

About [1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate

[1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate (PubChem CID 89475111) has the molecular formula C20H23FO2 and a molecular weight of 314.40 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
PubChem CID89475111
Molecular FormulaC20H23FO2
Molecular Weight314.40 g/mol
Exact Mass314.17
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2C3)CCc2c(F)cccc21
InChIInChI=1S/C20H23FO2/c1-12(2)19(22)23-20(17-11-13-6-7-14(17)10-13)9-8-15-16(20)4-3-5-18(15)21/h3-5,13-14,17H,1,6-11H2,2H3
InChIKeyJDAGKQOELVPIGB-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate (CID 89475111) is [1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CC3CCC2C3)CCc2c(F)cccc21.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
The InChIKey is JDAGKQOELVPIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2/c1-12(2)19(22)23-20(17-11-13-6-7-14(17)10-13)9-8-15-16(20)4-3-5-18(15)21/h3-5,13-14,17H,1,6-11H2,2H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
[1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate has a molecular weight of 314.40 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89475111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).