[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate

C22H25NO4 — CID 98052185

IUPAC[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@H]3C[C@@H](CC(CCN4C(=O)c5ccccc5C4=O)(C3)C1)C2
InChIInChI=1S/C22H25NO4/c1-14(24)27-22-11-15-8-16(12-22)10-21(9-15,13-22)6-7-23-19(25)17-4-2-3-5-18(17)20(23)26/h2-5,15-16H,6-13H2,1H3/t15-,16-,21?,22?/m0/s1
InChIKeyNQCUMZMSTLZBJM-TUKZGULFSA-N
MW367.44 g/mol
LogP3.57
Rot. Bonds4

About [(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate

[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate (PubChem CID 98052185) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is [(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate.

Molecular Properties

Compound Name[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate
PubChem CID98052185
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@H]3C[C@@H](CC(CCN4C(=O)c5ccccc5C4=O)(C3)C1)C2
InChIInChI=1S/C22H25NO4/c1-14(24)27-22-11-15-8-16(12-22)10-21(9-15,13-22)6-7-23-19(25)17-4-2-3-5-18(17)20(23)26/h2-5,15-16H,6-13H2,1H3/t15-,16-,21?,22?/m0/s1
InChIKeyNQCUMZMSTLZBJM-TUKZGULFSA-N
XLogP3.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate?
The IUPAC name of [(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate (CID 98052185) is [(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate.
What is the SMILES notation for [(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate?
The canonical SMILES for [(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate is CC(=O)OC12C[C@H]3C[C@@H](CC(CCN4C(=O)c5ccccc5C4=O)(C3)C1)C2.
What is the InChIKey of [(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate?
The InChIKey is NQCUMZMSTLZBJM-TUKZGULFSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14(24)27-22-11-15-8-16(12-22)10-21(9-15,13-22)6-7-23-19(25)17-4-2-3-5-18(17)20(23)26/h2-5,15-16H,6-13H2,1H3/t15-,16-,21?,22?/m0/s1.
What are the key properties of [(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate?
[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate has a molecular weight of 367.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate is sourced from PubChem (CID 98052185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).