tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate

C20H27NO5 — CID 146490572

IUPACtert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCCc1ccc(C(=O)C(=O)OCC)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H27NO5/c1-6-8-13-9-10-14(17(22)18(23)25-7-2)16-12-21(11-15(13)16)19(24)26-20(3,4)5/h9-10H,6-8,11-12H2,1-5H3
InChIKeyDIVPJRYPVZEAHC-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.64
Rot. Bonds5

About tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146490572) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID146490572
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCCc1ccc(C(=O)C(=O)OCC)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H27NO5/c1-6-8-13-9-10-14(17(22)18(23)25-7-2)16-12-21(11-15(13)16)19(24)26-20(3,4)5/h9-10H,6-8,11-12H2,1-5H3
InChIKeyDIVPJRYPVZEAHC-UHFFFAOYSA-N
XLogP3.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate (CID 146490572) is tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate is CCCc1ccc(C(=O)C(=O)OCC)c2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is DIVPJRYPVZEAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-6-8-13-9-10-14(17(22)18(23)25-7-2)16-12-21(11-15(13)16)19(24)26-20(3,4)5/h9-10H,6-8,11-12H2,1-5H3.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoacetyl)-7-propyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146490572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).