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

C17H21NO5 — CID 146446331

IUPACtert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)C(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H21NO5/c1-5-22-15(20)14(19)12-8-6-7-11-9-18(10-13(11)12)16(21)23-17(2,3)4/h6-8H,5,9-10H2,1-4H3
InChIKeyPHEBISARMMHMST-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.68
Rot. Bonds3

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

tert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146446331) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID146446331
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)C(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H21NO5/c1-5-22-15(20)14(19)12-8-6-7-11-9-18(10-13(11)12)16(21)23-17(2,3)4/h6-8H,5,9-10H2,1-4H3
InChIKeyPHEBISARMMHMST-UHFFFAOYSA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.68
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)-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)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate (CID 146446331) is tert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)C(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PHEBISARMMHMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-22-15(20)14(19)12-8-6-7-11-9-18(10-13(11)12)16(21)23-17(2,3)4/h6-8H,5,9-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.68, 3 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)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146446331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).