[(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate

C15H13NO4 — CID 126666595

IUPAC[(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C15H13NO4/c1-9(17)20-11-7-6-10(8-11)16-14(18)12-4-2-3-5-13(12)15(16)19/h2-7,10-11H,8H2,1H3/t10-,11-/m1/s1
InChIKeyVMAVDHNYMHTXJP-GHMZBOCLSA-N
MW271.27 g/mol
LogP1.54
Rot. Bonds2

About [(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate

[(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate (PubChem CID 126666595) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is [(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate
PubChem CID126666595
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name[(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C15H13NO4/c1-9(17)20-11-7-6-10(8-11)16-14(18)12-4-2-3-5-13(12)15(16)19/h2-7,10-11H,8H2,1H3/t10-,11-/m1/s1
InChIKeyVMAVDHNYMHTXJP-GHMZBOCLSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate (CID 126666595) is [(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@@H](N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of [(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate?
The InChIKey is VMAVDHNYMHTXJP-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H13NO4/c1-9(17)20-11-7-6-10(8-11)16-14(18)12-4-2-3-5-13(12)15(16)19/h2-7,10-11H,8H2,1H3/t10-,11-/m1/s1.
What are the key properties of [(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate?
[(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate has a molecular weight of 271.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 126666595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).