[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate

C17H19NO5 — CID 12031655

IUPAC[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate
SMILESCC(=O)OCC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19NO5/c1-10(2)8-14(15(20)9-23-11(3)19)18-16(21)12-6-4-5-7-13(12)17(18)22/h4-7,10,14H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyPXVZCNZLFNCKAX-AWEZNQCLSA-N
MW317.34 g/mol
LogP1.83
Rot. Bonds6

About [(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate

[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate (PubChem CID 12031655) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate.

Molecular Properties

Compound Name[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate
PubChem CID12031655
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate
SMILESCC(=O)OCC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19NO5/c1-10(2)8-14(15(20)9-23-11(3)19)18-16(21)12-6-4-5-7-13(12)17(18)22/h4-7,10,14H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyPXVZCNZLFNCKAX-AWEZNQCLSA-N
XLogP1.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442
methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate
CID 67404353
[2-oxo-2-(propylamino)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408473
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408465
[2-oxo-2-(propylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124278

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate?
The IUPAC name of [(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate (CID 12031655) is [(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate.
What is the SMILES notation for [(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate?
The canonical SMILES for [(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate is CC(=O)OCC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate?
The InChIKey is PXVZCNZLFNCKAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10(2)8-14(15(20)9-23-11(3)19)18-16(21)12-6-4-5-7-13(12)17(18)22/h4-7,10,14H,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate?
[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate has a molecular weight of 317.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate is sourced from PubChem (CID 12031655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).