(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate

C17H22FNO3 — CID 580028

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate
SMILESCN1C2CCC1CC(OC(=O)C(CO)c1cccc(F)c1)C2
InChIInChI=1S/C17H22FNO3/c1-19-13-5-6-14(19)9-15(8-13)22-17(21)16(10-20)11-3-2-4-12(18)7-11/h2-4,7,13-16,20H,5-6,8-10H2,1H3
InChIKeyYNAYPMBQGYLLKB-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.07
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate (PubChem CID 580028) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate
PubChem CID580028
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate
SMILESCN1C2CCC1CC(OC(=O)C(CO)c1cccc(F)c1)C2
InChIInChI=1S/C17H22FNO3/c1-19-13-5-6-14(19)9-15(8-13)22-17(21)16(10-20)11-3-2-4-12(18)7-11/h2-4,7,13-16,20H,5-6,8-10H2,1H3
InChIKeyYNAYPMBQGYLLKB-UHFFFAOYSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate (CID 580028) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate is CN1C2CCC1CC(OC(=O)C(CO)c1cccc(F)c1)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is YNAYPMBQGYLLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-19-13-5-6-14(19)9-15(8-13)22-17(21)16(10-20)11-3-2-4-12(18)7-11/h2-4,7,13-16,20H,5-6,8-10H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 307.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 580028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).