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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Related Compounds

methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 100975133
methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11119313
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90893926
methyl (1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 69021407
methyl 6-(methoxymethoxy)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446791
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
methyl (1R,2R,3R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10573253
methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540

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).