tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate

C16H17NO5 — CID 58777962

IUPACtert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate
SMILESCOC(=O)/C=C1\c2ccccc2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H17NO5/c1-16(2,3)22-15(20)17-12(9-13(18)21-4)10-7-5-6-8-11(10)14(17)19/h5-9H,1-4H3/b12-9+
InChIKeyGYABUIUFWXSYAR-FMIVXFBMSA-N
MW303.31 g/mol
LogP2.59
Rot. Bonds1

About tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate

tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate (PubChem CID 58777962) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate
PubChem CID58777962
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nametert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate
SMILESCOC(=O)/C=C1\c2ccccc2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H17NO5/c1-16(2,3)22-15(20)17-12(9-13(18)21-4)10-7-5-6-8-11(10)14(17)19/h5-9H,1-4H3/b12-9+
InChIKeyGYABUIUFWXSYAR-FMIVXFBMSA-N
XLogP2.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate?
The IUPAC name of tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate (CID 58777962) is tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate is COC(=O)/C=C1\c2ccccc2C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate?
The InChIKey is GYABUIUFWXSYAR-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H17NO5/c1-16(2,3)22-15(20)17-12(9-13(18)21-4)10-7-5-6-8-11(10)14(17)19/h5-9H,1-4H3/b12-9+.
What are the key properties of tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate?
tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate is sourced from PubChem (CID 58777962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).