2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H15NO3 — CID 23394923

IUPAC2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C16H15NO3/c1-9(10-5-3-2-4-6-10)17-15(18)13-11-7-8-12(20-11)14(13)16(17)19/h2-9,11-14H,1H3/t9-,11?,12?,13?,14?/m0/s1
InChIKeyYOIKNFPXCYCMTP-KPOGDXOBSA-N
MW269.30 g/mol
LogP1.69
Rot. Bonds2

About 2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 23394923) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID23394923
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C16H15NO3/c1-9(10-5-3-2-4-6-10)17-15(18)13-11-7-8-12(20-11)14(13)16(17)19/h2-9,11-14H,1H3/t9-,11?,12?,13?,14?/m0/s1
InChIKeyYOIKNFPXCYCMTP-KPOGDXOBSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 23394923) is 2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@@H](c1ccccc1)N1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YOIKNFPXCYCMTP-KPOGDXOBSA-N. The full InChI is InChI=1S/C16H15NO3/c1-9(10-5-3-2-4-6-10)17-15(18)13-11-7-8-12(20-11)14(13)16(17)19/h2-9,11-14H,1H3/t9-,11?,12?,13?,14?/m0/s1.
What are the key properties of 2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-phenylethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 23394923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).