2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid

C20H23NO4 — CID 123169570

IUPAC2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
SMILESO=C(O)C(N1Cc2ccccc2C1=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H23NO4/c22-17-15-4-2-1-3-14(15)10-21(17)16(18(23)24)19-6-12-5-13(7-19)9-20(25,8-12)11-19/h1-4,12-13,16,25H,5-11H2,(H,23,24)
InChIKeyGQUMWQAZNCXXEI-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.43
Rot. Bonds3

About 2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid

2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid (PubChem CID 123169570) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
PubChem CID123169570
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
SMILESO=C(O)C(N1Cc2ccccc2C1=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H23NO4/c22-17-15-4-2-1-3-14(15)10-21(17)16(18(23)24)19-6-12-5-13(7-19)9-20(25,8-12)11-19/h1-4,12-13,16,25H,5-11H2,(H,23,24)
InChIKeyGQUMWQAZNCXXEI-UHFFFAOYSA-N
XLogP2.43
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
The IUPAC name of 2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid (CID 123169570) is 2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
The canonical SMILES for 2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid is O=C(O)C(N1Cc2ccccc2C1=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
The InChIKey is GQUMWQAZNCXXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-17-15-4-2-1-3-14(15)10-21(17)16(18(23)24)19-6-12-5-13(7-19)9-20(25,8-12)11-19/h1-4,12-13,16,25H,5-11H2,(H,23,24).
What are the key properties of 2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid has a molecular weight of 341.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-adamantyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid is sourced from PubChem (CID 123169570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).