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

C14H19NO5 — CID 10107751

IUPACmethyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](CN1C(=O)C2=C(CCCC2)C1=O)[C@@H](C)O
InChIInChI=1S/C14H19NO5/c1-8(16)11(14(19)20-2)7-15-12(17)9-5-3-4-6-10(9)13(15)18/h8,11,16H,3-7H2,1-2H3/t8-,11+/m1/s1
InChIKeyZJTWYEIAEBHABR-KCJUWKMLSA-N
MW281.31 g/mol
LogP0.40
Rot. Bonds4

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

methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate (PubChem CID 10107751) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate
PubChem CID10107751
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](CN1C(=O)C2=C(CCCC2)C1=O)[C@@H](C)O
InChIInChI=1S/C14H19NO5/c1-8(16)11(14(19)20-2)7-15-12(17)9-5-3-4-6-10(9)13(15)18/h8,11,16H,3-7H2,1-2H3/t8-,11+/m1/s1
InChIKeyZJTWYEIAEBHABR-KCJUWKMLSA-N
XLogP0.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.40
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 methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate (CID 10107751) is methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate is COC(=O)[C@@H](CN1C(=O)C2=C(CCCC2)C1=O)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate?
The InChIKey is ZJTWYEIAEBHABR-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8(16)11(14(19)20-2)7-15-12(17)9-5-3-4-6-10(9)13(15)18/h8,11,16H,3-7H2,1-2H3/t8-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate?
methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate has a molecular weight of 281.31 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-3-hydroxybutanoate is sourced from PubChem (CID 10107751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).