(2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C20H23NO4 — CID 7700403

IUPAC(2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1ccc(C)c(OC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1C
InChIInChI=1S/C20H23NO4/c1-12-8-9-13(2)18(14(12)3)25-17(22)10-11-21-19(23)15-6-4-5-7-16(15)20(21)24/h4-5,8-9,15-16H,6-7,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyIZDAIVLWQODZKE-HOTGVXAUSA-N
MW341.41 g/mol
LogP2.86
Rot. Bonds4

About (2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

(2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7700403) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7700403
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1ccc(C)c(OC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1C
InChIInChI=1S/C20H23NO4/c1-12-8-9-13(2)18(14(12)3)25-17(22)10-11-21-19(23)15-6-4-5-7-16(15)20(21)24/h4-5,8-9,15-16H,6-7,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyIZDAIVLWQODZKE-HOTGVXAUSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097907
(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7741188
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 92518550
(4-phenoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097933
naphthalen-2-yl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7926836
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 7733058
dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate
CID 8892830
(4-chloro-2,6-dimethylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8914044
[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8961360
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 2047047
cyanomethyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351116
cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351115

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of (2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7700403) is (2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for (2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is Cc1ccc(C)c(OC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is IZDAIVLWQODZKE-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12-8-9-13(2)18(14(12)3)25-17(22)10-11-21-19(23)15-6-4-5-7-16(15)20(21)24/h4-5,8-9,15-16H,6-7,10-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
(2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 341.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7700403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).