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

C15H21NO5 — CID 101206031

IUPACethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate
SMILESCCOC(=O)[C@H](CN1C(=O)C2=C(CCCC2)C1=O)[C@@H](C)O
InChIInChI=1S/C15H21NO5/c1-3-21-15(20)12(9(2)17)8-16-13(18)10-6-4-5-7-11(10)14(16)19/h9,12,17H,3-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyFGXNAOHABBVMFA-BXKDBHETSA-N
MW295.34 g/mol
LogP0.79
Rot. Bonds5

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

ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate (PubChem CID 101206031) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate
PubChem CID101206031
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nameethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate
SMILESCCOC(=O)[C@H](CN1C(=O)C2=C(CCCC2)C1=O)[C@@H](C)O
InChIInChI=1S/C15H21NO5/c1-3-21-15(20)12(9(2)17)8-16-13(18)10-6-4-5-7-11(10)14(16)19/h9,12,17H,3-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyFGXNAOHABBVMFA-BXKDBHETSA-N
XLogP0.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate?
The IUPAC name of ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate (CID 101206031) is ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate?
The canonical SMILES for ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate is CCOC(=O)[C@H](CN1C(=O)C2=C(CCCC2)C1=O)[C@@H](C)O.
What is the InChIKey of ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate?
The InChIKey is FGXNAOHABBVMFA-BXKDBHETSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-21-15(20)12(9(2)17)8-16-13(18)10-6-4-5-7-11(10)14(16)19/h9,12,17H,3-8H2,1-2H3/t9-,12-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate?
ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate has a molecular weight of 295.34 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate is sourced from PubChem (CID 101206031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).