(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C19H23NO4 — CID 9097389

IUPAC(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCc1cc(C)cc(OC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1
InChIInChI=1S/C19H23NO4/c1-12-9-13(2)11-14(10-12)24-17(21)7-8-20-18(22)15-5-3-4-6-16(15)19(20)23/h9-11,15-16H,3-8H2,1-2H3/t15-,16-/m1/s1
InChIKeyWMDYNJFKTQNNCU-HZPDHXFCSA-N
MW329.40 g/mol
LogP2.77
Rot. Bonds4

About (3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 9097389) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID9097389
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCc1cc(C)cc(OC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1
InChIInChI=1S/C19H23NO4/c1-12-9-13(2)11-14(10-12)24-17(21)7-8-20-18(22)15-5-3-4-6-16(15)19(20)23/h9-11,15-16H,3-8H2,1-2H3/t15-,16-/m1/s1
InChIKeyWMDYNJFKTQNNCU-HZPDHXFCSA-N
XLogP2.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of (3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 9097389) is (3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for (3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is Cc1cc(C)cc(OC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1.
What is the InChIKey of (3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is WMDYNJFKTQNNCU-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-9-13(2)11-14(10-12)24-17(21)7-8-20-18(22)15-5-3-4-6-16(15)19(20)23/h9-11,15-16H,3-8H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 329.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 9097389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).