(1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid

C14H17NO4 — CID 10356573

IUPAC(1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid
SMILESC/C=C1/C(=O)N2C(C(=O)O)=C3[C@@H](OC)CCC[C@@H]3C12
InChIInChI=1S/C14H17NO4/c1-3-7-11-8-5-4-6-9(19-2)10(8)12(14(17)18)15(11)13(7)16/h3,8-9,11H,4-6H2,1-2H3,(H,17,18)/b7-3+/t8-,9-,11?/m0/s1
InChIKeyACQFJWSLWQLLIA-MMSICSIVSA-N
MW263.29 g/mol
LogP1.31
Rot. Bonds2

About (1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid

(1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid (PubChem CID 10356573) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name(1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid
PubChem CID10356573
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid
SMILESC/C=C1/C(=O)N2C(C(=O)O)=C3[C@@H](OC)CCC[C@@H]3C12
InChIInChI=1S/C14H17NO4/c1-3-7-11-8-5-4-6-9(19-2)10(8)12(14(17)18)15(11)13(7)16/h3,8-9,11H,4-6H2,1-2H3,(H,17,18)/b7-3+/t8-,9-,11?/m0/s1
InChIKeyACQFJWSLWQLLIA-MMSICSIVSA-N
XLogP1.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid?
The IUPAC name of (1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid (CID 10356573) is (1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid.
What is the SMILES notation for (1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid?
The canonical SMILES for (1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid is C/C=C1/C(=O)N2C(C(=O)O)=C3[C@@H](OC)CCC[C@@H]3C12.
What is the InChIKey of (1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid?
The InChIKey is ACQFJWSLWQLLIA-MMSICSIVSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-7-11-8-5-4-6-9(19-2)10(8)12(14(17)18)15(11)13(7)16/h3,8-9,11H,4-6H2,1-2H3,(H,17,18)/b7-3+/t8-,9-,11?/m0/s1.
What are the key properties of (1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid?
(1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5S,8aS)-1-ethylidene-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylic acid is sourced from PubChem (CID 10356573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).