methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C16H18FNO3 — CID 18446807

IUPACmethyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)CC2CC(O)C1N2C
InChIInChI=1S/C16H18FNO3/c1-18-11-7-12(9-3-5-10(17)6-4-9)14(16(20)21-2)15(18)13(19)8-11/h3-6,11,13,15,19H,7-8H2,1-2H3
InChIKeyYTQPASGYLGFPBP-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.59
Rot. Bonds2

About methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 18446807) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID18446807
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Namemethyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)CC2CC(O)C1N2C
InChIInChI=1S/C16H18FNO3/c1-18-11-7-12(9-3-5-10(17)6-4-9)14(16(20)21-2)15(18)13(19)8-11/h3-6,11,13,15,19H,7-8H2,1-2H3
InChIKeyYTQPASGYLGFPBP-UHFFFAOYSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 18446807) is methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2)CC2CC(O)C1N2C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is YTQPASGYLGFPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-18-11-7-12(9-3-5-10(17)6-4-9)14(16(20)21-2)15(18)13(19)8-11/h3-6,11,13,15,19H,7-8H2,1-2H3.
What are the key properties of methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 291.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18446807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).