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

C19H25FN2O4 — CID 118161043

IUPAC2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid
SMILESCC(NCC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C19H25FN2O4/c1-11(21-8-16(24)25)13-4-2-12(3-5-13)9-22-10-14-6-7-15(23)18(20)17(14)19(22)26/h6-7,11-13,21,23H,2-5,8-10H2,1H3,(H,24,25)
InChIKeyLALLNOYGXYNTRA-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.36
Rot. Bonds6

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

2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid (PubChem CID 118161043) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid
PubChem CID118161043
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Name2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid
SMILESCC(NCC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C19H25FN2O4/c1-11(21-8-16(24)25)13-4-2-12(3-5-13)9-22-10-14-6-7-15(23)18(20)17(14)19(22)26/h6-7,11-13,21,23H,2-5,8-10H2,1H3,(H,24,25)
InChIKeyLALLNOYGXYNTRA-UHFFFAOYSA-N
XLogP2.36
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid?
The IUPAC name of 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid (CID 118161043) is 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid.
What is the SMILES notation for 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid?
The canonical SMILES for 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid is CC(NCC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid?
The InChIKey is LALLNOYGXYNTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-11(21-8-16(24)25)13-4-2-12(3-5-13)9-22-10-14-6-7-15(23)18(20)17(14)19(22)26/h6-7,11-13,21,23H,2-5,8-10H2,1H3,(H,24,25).
What are the key properties of 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid?
2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid has a molecular weight of 364.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid is sourced from PubChem (CID 118161043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).