3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid

C20H27FN2O4 — CID 118189687

IUPAC3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
SMILESCC(NCCC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C20H27FN2O4/c1-12(22-9-8-17(25)26)14-4-2-13(3-5-14)10-23-11-15-6-7-16(24)19(21)18(15)20(23)27/h6-7,12-14,22,24H,2-5,8-11H2,1H3,(H,25,26)
InChIKeyQIJOJLGLXXUJRF-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.75
Rot. Bonds7

About 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid

3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid (PubChem CID 118189687) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
PubChem CID118189687
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
SMILESCC(NCCC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C20H27FN2O4/c1-12(22-9-8-17(25)26)14-4-2-13(3-5-14)10-23-11-15-6-7-16(24)19(21)18(15)20(23)27/h6-7,12-14,22,24H,2-5,8-11H2,1H3,(H,25,26)
InChIKeyQIJOJLGLXXUJRF-UHFFFAOYSA-N
XLogP2.75
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid with MolForge

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Related Compounds

2-(5-Hydroxy-1,3-dihydro-isoindol-2-ylmethyl)-N-(4-phenyl-but-3-enyl)-benzamide
CID 10476003
1,3-Dihydro-beta-(3-hydroxyphenyl)-1-oxo-2H-isoindole-2-propanoic acid
CID 2766025
N-tert-butyl-5-hydroxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 68774064
(3S*,4R*)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70788908
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]propanoic acid
CID 172466456
7-Fluoro-6-hydroxy-2-((trans-4-(1-morpholinoethyl)cyclohexyl)methyl)isoindolin-1-one
CID 118160979
US11919855, Name NUCC-0202754
CID 166031118
N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-2-fluoro-5-hydroxybenzamide
CID 125166413
2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 24967029
7-Fluoro-6-hydroxyisoindolin-1-one
CID 45120090
5-Fluoro-6-hydroxyisoindolin-1-one
CID 45120091
2-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 68771195

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid?
The IUPAC name of 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid (CID 118189687) is 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid.
What is the SMILES notation for 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid?
The canonical SMILES for 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid is CC(NCCC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid?
The InChIKey is QIJOJLGLXXUJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-12(22-9-8-17(25)26)14-4-2-13(3-5-14)10-23-11-15-6-7-16(24)19(21)18(15)20(23)27/h6-7,12-14,22,24H,2-5,8-11H2,1H3,(H,25,26).
What are the key properties of 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid?
3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid has a molecular weight of 378.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid is sourced from PubChem (CID 118189687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).