ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate

C17H22FNO3 — CID 166880659

IUPACethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N2C[C@H]3C[C@H]2C[C@H]3O)c(F)c1
InChIInChI=1S/C17H22FNO3/c1-2-22-17(21)6-4-11-3-5-15(14(18)7-11)19-10-12-8-13(19)9-16(12)20/h3,5,7,12-13,16,20H,2,4,6,8-10H2,1H3/t12-,13+,16-/m1/s1
InChIKeyNLMBFBFDLFEWHI-DVOMOZLQSA-N
MW307.37 g/mol
LogP2.28
Rot. Bonds5

About ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate

ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate (PubChem CID 166880659) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
PubChem CID166880659
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nameethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N2C[C@H]3C[C@H]2C[C@H]3O)c(F)c1
InChIInChI=1S/C17H22FNO3/c1-2-22-17(21)6-4-11-3-5-15(14(18)7-11)19-10-12-8-13(19)9-16(12)20/h3,5,7,12-13,16,20H,2,4,6,8-10H2,1H3/t12-,13+,16-/m1/s1
InChIKeyNLMBFBFDLFEWHI-DVOMOZLQSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
CID 138485902
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500
ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
CID 164576661
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate
CID 23136317
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
CID 138471170
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
ethyl 2-[3-(3,4-difluorophenyl)propanoyl-ethylamino]acetate
CID 61011840
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate (CID 166880659) is ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(N2C[C@H]3C[C@H]2C[C@H]3O)c(F)c1.
What is the InChIKey of ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?
The InChIKey is NLMBFBFDLFEWHI-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-2-22-17(21)6-4-11-3-5-15(14(18)7-11)19-10-12-8-13(19)9-16(12)20/h3,5,7,12-13,16,20H,2,4,6,8-10H2,1H3/t12-,13+,16-/m1/s1.
What are the key properties of ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?
ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate has a molecular weight of 307.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate is sourced from PubChem (CID 166880659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).