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

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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).