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

C20H25NO4 — CID 42899088

IUPAC(2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCc1ccc(C)c(COC(=O)CCN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C20H25NO4/c1-13-7-8-14(2)15(11-13)12-25-18(22)9-10-21-19(23)16-5-3-4-6-17(16)20(21)24/h7-8,11,16-17H,3-6,9-10,12H2,1-2H3
InChIKeyAMACSTZGCKOZPK-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.91
Rot. Bonds5

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

(2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 42899088) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID42899088
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCc1ccc(C)c(COC(=O)CCN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C20H25NO4/c1-13-7-8-14(2)15(11-13)12-25-18(22)9-10-21-19(23)16-5-3-4-6-17(16)20(21)24/h7-8,11,16-17H,3-6,9-10,12H2,1-2H3
InChIKeyAMACSTZGCKOZPK-UHFFFAOYSA-N
XLogP2.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.91
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 (2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 42899088) is (2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is Cc1ccc(C)c(COC(=O)CCN2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is AMACSTZGCKOZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-13-7-8-14(2)15(11-13)12-25-18(22)9-10-21-19(23)16-5-3-4-6-17(16)20(21)24/h7-8,11,16-17H,3-6,9-10,12H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
(2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 343.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 42899088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).