methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate

C14H15NO4 — CID 5467959

IUPACmethyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate
SMILESC/C=C/[C@@H](C(=O)OC)N1C(=O)c2ccccc2[C@H]1O
InChIInChI=1S/C14H15NO4/c1-3-6-11(14(18)19-2)15-12(16)9-7-4-5-8-10(9)13(15)17/h3-8,11-12,16H,1-2H3/b6-3+/t11-,12+/m0/s1
InChIKeyMGNGPOJVSYDLDW-CXILLOQGSA-N
MW261.28 g/mol
LogP1.25
Rot. Bonds3

About methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate

methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate (PubChem CID 5467959) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate
PubChem CID5467959
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate
SMILESC/C=C/[C@@H](C(=O)OC)N1C(=O)c2ccccc2[C@H]1O
InChIInChI=1S/C14H15NO4/c1-3-6-11(14(18)19-2)15-12(16)9-7-4-5-8-10(9)13(15)17/h3-8,11-12,16H,1-2H3/b6-3+/t11-,12+/m0/s1
InChIKeyMGNGPOJVSYDLDW-CXILLOQGSA-N
XLogP1.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate?
The IUPAC name of methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate (CID 5467959) is methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate.
What is the SMILES notation for methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate?
The canonical SMILES for methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate is C/C=C/[C@@H](C(=O)OC)N1C(=O)c2ccccc2[C@H]1O.
What is the InChIKey of methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate?
The InChIKey is MGNGPOJVSYDLDW-CXILLOQGSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-6-11(14(18)19-2)15-12(16)9-7-4-5-8-10(9)13(15)17/h3-8,11-12,16H,1-2H3/b6-3+/t11-,12+/m0/s1.
What are the key properties of methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate?
methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate has a molecular weight of 261.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate is sourced from PubChem (CID 5467959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).