tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H17FO2 — CID 58818741

IUPACtert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(F)CC2C=CC1C2
InChIInChI=1S/C12H17FO2/c1-11(2,3)15-10(14)12(13)7-8-4-5-9(12)6-8/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGMRRYBCSWQQGKO-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58818741) has the molecular formula C12H17FO2 and a molecular weight of 212.26 g/mol. Its IUPAC name is tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58818741
Molecular FormulaC12H17FO2
Molecular Weight212.26 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(F)CC2C=CC1C2
InChIInChI=1S/C12H17FO2/c1-11(2,3)15-10(14)12(13)7-8-4-5-9(12)6-8/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGMRRYBCSWQQGKO-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.63
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 tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58818741) is tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)C1(F)CC2C=CC1C2.
What is the InChIKey of tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GMRRYBCSWQQGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2/c1-11(2,3)15-10(14)12(13)7-8-4-5-9(12)6-8/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 212.26 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58818741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).