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

C21H25NO8 — CID 175142129

IUPACtert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)C(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)C2C(=O)C(=O)OCC
InChIInChI=1S/C21H25NO8/c1-6-28-18(25)16(23)13-10-8-9-12-14(13)11-22(20(27)30-21(3,4)5)15(12)17(24)19(26)29-7-2/h8-10,15H,6-7,11H2,1-5H3
InChIKeyLAWBYUSFQOWSDS-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.36
Rot. Bonds6

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

tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 175142129) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID175142129
Molecular FormulaC21H25NO8
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Nametert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)C(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)C2C(=O)C(=O)OCC
InChIInChI=1S/C21H25NO8/c1-6-28-18(25)16(23)13-10-8-9-12-14(13)11-22(20(27)30-21(3,4)5)15(12)17(24)19(26)29-7-2/h8-10,15H,6-7,11H2,1-5H3
InChIKeyLAWBYUSFQOWSDS-UHFFFAOYSA-N
XLogP2.36
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate (CID 175142129) is tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)C(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)C2C(=O)C(=O)OCC.
What is the InChIKey of tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is LAWBYUSFQOWSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO8/c1-6-28-18(25)16(23)13-10-8-9-12-14(13)11-22(20(27)30-21(3,4)5)15(12)17(24)19(26)29-7-2/h8-10,15H,6-7,11H2,1-5H3.
What are the key properties of tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-bis(2-ethoxy-2-oxoacetyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 175142129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).