3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione

C19H26N2O2 — CID 134553569

IUPAC3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione
SMILESC[C@@H](NCCCC/C=C/CC1CC(=O)NC1=O)c1ccccc1
InChIInChI=1S/C19H26N2O2/c1-15(16-10-7-5-8-11-16)20-13-9-4-2-3-6-12-17-14-18(22)21-19(17)23/h3,5-8,10-11,15,17,20H,2,4,9,12-14H2,1H3,(H,21,22,23)/b6-3+/t15-,17?/m1/s1
InChIKeyWBLAGNHDBDNKEH-DBBOPBIFSA-N
MW314.43 g/mol
LogP3.12
Rot. Bonds9

About 3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione

3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione (PubChem CID 134553569) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione
PubChem CID134553569
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione
SMILESC[C@@H](NCCCC/C=C/CC1CC(=O)NC1=O)c1ccccc1
InChIInChI=1S/C19H26N2O2/c1-15(16-10-7-5-8-11-16)20-13-9-4-2-3-6-12-17-14-18(22)21-19(17)23/h3,5-8,10-11,15,17,20H,2,4,9,12-14H2,1H3,(H,21,22,23)/b6-3+/t15-,17?/m1/s1
InChIKeyWBLAGNHDBDNKEH-DBBOPBIFSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione (CID 134553569) is 3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione is C[C@@H](NCCCC/C=C/CC1CC(=O)NC1=O)c1ccccc1.
What is the InChIKey of 3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione?
The InChIKey is WBLAGNHDBDNKEH-DBBOPBIFSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-15(16-10-7-5-8-11-16)20-13-9-4-2-3-6-12-17-14-18(22)21-19(17)23/h3,5-8,10-11,15,17,20H,2,4,9,12-14H2,1H3,(H,21,22,23)/b6-3+/t15-,17?/m1/s1.
What are the key properties of 3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione?
3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione has a molecular weight of 314.43 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134553569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).