1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate

C20H25NO4 — CID 118895015

IUPAC1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC(C)CN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C20H25NO4/c1-12-8-13(2)10-15(9-12)20(24)25-14(3)11-21-18(22)16-6-4-5-7-17(16)19(21)23/h8-10,14,16-17H,4-7,11H2,1-3H3
InChIKeyHEMNQZMOIKPEMX-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.02
Rot. Bonds4

About 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate

1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate (PubChem CID 118895015) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate
PubChem CID118895015
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC(C)CN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C20H25NO4/c1-12-8-13(2)10-15(9-12)20(24)25-14(3)11-21-18(22)16-6-4-5-7-17(16)19(21)23/h8-10,14,16-17H,4-7,11H2,1-3H3
InChIKeyHEMNQZMOIKPEMX-UHFFFAOYSA-N
XLogP3.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.02
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 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate?
The IUPAC name of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate (CID 118895015) is 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate.
What is the SMILES notation for 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate?
The canonical SMILES for 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OC(C)CN2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate?
The InChIKey is HEMNQZMOIKPEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-12-8-13(2)10-15(9-12)20(24)25-14(3)11-21-18(22)16-6-4-5-7-17(16)19(21)23/h8-10,14,16-17H,4-7,11H2,1-3H3.
What are the key properties of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate?
1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate has a molecular weight of 343.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate is sourced from PubChem (CID 118895015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).