methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate

C8H11FO2 — CID 135067697

IUPACmethyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H](F)C1
InChIInChI=1S/C8H11FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2,4,6-7H,3,5H2,1H3/t6-,7-/m0/s1
InChIKeyLWYPWIYIRCJTKT-BQBZGAKWSA-N
MW158.17 g/mol
LogP1.46
Rot. Bonds1

About methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate

methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate (PubChem CID 135067697) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate
PubChem CID135067697
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Namemethyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H](F)C1
InChIInChI=1S/C8H11FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2,4,6-7H,3,5H2,1H3/t6-,7-/m0/s1
InChIKeyLWYPWIYIRCJTKT-BQBZGAKWSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 51.46
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 methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate (CID 135067697) is methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=C[C@H](F)C1.
What is the InChIKey of methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate?
The InChIKey is LWYPWIYIRCJTKT-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2,4,6-7H,3,5H2,1H3/t6-,7-/m0/s1.
What are the key properties of methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate?
methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate has a molecular weight of 158.17 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-5-fluorocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 135067697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).