ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate

C15H19NO5 — CID 101206068

IUPACethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](CN1C(=O)C2=C(CCCC2)C1=O)C(C)=O
InChIInChI=1S/C15H19NO5/c1-3-21-15(20)12(9(2)17)8-16-13(18)10-6-4-5-7-11(10)14(16)19/h12H,3-8H2,1-2H3/t12-/m1/s1
InChIKeyBEHUFXHUYOJASN-GFCCVEGCSA-N
MW293.32 g/mol
LogP0.99
Rot. Bonds5

About ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate

ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate (PubChem CID 101206068) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate
PubChem CID101206068
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](CN1C(=O)C2=C(CCCC2)C1=O)C(C)=O
InChIInChI=1S/C15H19NO5/c1-3-21-15(20)12(9(2)17)8-16-13(18)10-6-4-5-7-11(10)14(16)19/h12H,3-8H2,1-2H3/t12-/m1/s1
InChIKeyBEHUFXHUYOJASN-GFCCVEGCSA-N
XLogP0.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate (CID 101206068) is ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate is CCOC(=O)[C@H](CN1C(=O)C2=C(CCCC2)C1=O)C(C)=O.
What is the InChIKey of ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate?
The InChIKey is BEHUFXHUYOJASN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-21-15(20)12(9(2)17)8-16-13(18)10-6-4-5-7-11(10)14(16)19/h12H,3-8H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate?
ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate has a molecular weight of 293.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-oxobutanoate is sourced from PubChem (CID 101206068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).