methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H20FNO3 — CID 18446780

IUPACmethyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)CC2C(O)CC1N2C
InChIInChI=1S/C16H20FNO3/c1-18-12-7-11(9-3-5-10(17)6-4-9)15(16(20)21-2)13(18)8-14(12)19/h3-6,11-15,19H,7-8H2,1-2H3
InChIKeyDEXKQDBBXIRFMK-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.54
Rot. Bonds2

About methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 18446780) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID18446780
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)CC2C(O)CC1N2C
InChIInChI=1S/C16H20FNO3/c1-18-12-7-11(9-3-5-10(17)6-4-9)15(16(20)21-2)13(18)8-14(12)19/h3-6,11-15,19H,7-8H2,1-2H3
InChIKeyDEXKQDBBXIRFMK-UHFFFAOYSA-N
XLogP1.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.54
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)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 18446780) is methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(F)cc2)CC2C(O)CC1N2C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is DEXKQDBBXIRFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-18-12-7-11(9-3-5-10(17)6-4-9)15(16(20)21-2)13(18)8-14(12)19/h3-6,11-15,19H,7-8H2,1-2H3.
What are the key properties of methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 1.54, 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)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 18446780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).