methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate

C16H17FO2 — CID 23449972

IUPACmethyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)CC2CCC1C2
InChIInChI=1S/C16H17FO2/c1-19-16(18)15-12-3-2-10(8-12)9-14(15)11-4-6-13(17)7-5-11/h4-7,10,12H,2-3,8-9H2,1H3
InChIKeyFRSLPZMBKYJWGM-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.57
Rot. Bonds2

About methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 23449972) has the molecular formula C16H17FO2 and a molecular weight of 260.31 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID23449972
Molecular FormulaC16H17FO2
Molecular Weight260.31 g/mol
Exact Mass260.12
IUPAC Namemethyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)CC2CCC1C2
InChIInChI=1S/C16H17FO2/c1-19-16(18)15-12-3-2-10(8-12)9-14(15)11-4-6-13(17)7-5-11/h4-7,10,12H,2-3,8-9H2,1H3
InChIKeyFRSLPZMBKYJWGM-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 23449972) is methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1C2.
What is the InChIKey of methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is FRSLPZMBKYJWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO2/c1-19-16(18)15-12-3-2-10(8-12)9-14(15)11-4-6-13(17)7-5-11/h4-7,10,12H,2-3,8-9H2,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23449972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).