1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C21H19NO6 — CID 7534022

IUPAC1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO6/c1-12(2)18(22-19(23)14-5-3-4-6-15(14)20(22)24)21(25)26-10-13-7-8-16-17(9-13)28-11-27-16/h3-9,12,18H,10-11H2,1-2H3/t18-/m0/s1
InChIKeyJNEMZNQLYGRRSS-SFHVURJKSA-N
MW381.38 g/mol
LogP2.78
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 7534022) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID7534022
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO6/c1-12(2)18(22-19(23)14-5-3-4-6-15(14)20(22)24)21(25)26-10-13-7-8-16-17(9-13)28-11-27-16/h3-9,12,18H,10-11H2,1-2H3/t18-/m0/s1
InChIKeyJNEMZNQLYGRRSS-SFHVURJKSA-N
XLogP2.78
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748100
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 16591598
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597823
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557490
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
CID 78766133
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate
CID 10521496
(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748001
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide
CID 55942802
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926434
1,3-benzodioxol-5-yl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401441

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 7534022) is 1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is JNEMZNQLYGRRSS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12(2)18(22-19(23)14-5-3-4-6-15(14)20(22)24)21(25)26-10-13-7-8-16-17(9-13)28-11-27-16/h3-9,12,18H,10-11H2,1-2H3/t18-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 381.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 7534022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).