ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H24N2O5 — CID 7917535

IUPACethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C
InChIInChI=1S/C19H24N2O5/c1-4-26-19(25)15-10(2)16(20-11(15)3)14(22)9-21-17(23)12-7-5-6-8-13(12)18(21)24/h12-13,20H,4-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyMDDRTXRBBVIKII-STQMWFEESA-N
MW360.41 g/mol
LogP2.17
Rot. Bonds5

About ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7917535) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7917535
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nameethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C
InChIInChI=1S/C19H24N2O5/c1-4-26-19(25)15-10(2)16(20-11(15)3)14(22)9-21-17(23)12-7-5-6-8-13(12)18(21)24/h12-13,20H,4-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyMDDRTXRBBVIKII-STQMWFEESA-N
XLogP2.17
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2126013
ethyl 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2648976
ethyl 5-[2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7823945
ethyl 4-[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 5217288
ethyl 5-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7618445
ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
ethyl 5-[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7916666
ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 60617107
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 5-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2423832
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712
ethyl 5-[2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56526840

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7917535) is ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C.
What is the InChIKey of ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MDDRTXRBBVIKII-STQMWFEESA-N. The full InChI is InChI=1S/C19H24N2O5/c1-4-26-19(25)15-10(2)16(20-11(15)3)14(22)9-21-17(23)12-7-5-6-8-13(12)18(21)24/h12-13,20H,4-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7917535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).