1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione

C21H36N2O3 — CID 171718752

IUPAC1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione
SMILESC/C(=C\C(C)(C)CC(C)(C)C)CC1CC(=O)N(CCN2CCOC2)C1=O
InChIInChI=1S/C21H36N2O3/c1-16(13-21(5,6)14-20(2,3)4)11-17-12-18(24)23(19(17)25)8-7-22-9-10-26-15-22/h13,17H,7-12,14-15H2,1-6H3/b16-13+
InChIKeyAJDBBLBUDPMTDX-DTQAZKPQSA-N
MW364.53 g/mol
LogP3.45
Rot. Bonds7

About 1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione

1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione (PubChem CID 171718752) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione
PubChem CID171718752
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione
SMILESC/C(=C\C(C)(C)CC(C)(C)C)CC1CC(=O)N(CCN2CCOC2)C1=O
InChIInChI=1S/C21H36N2O3/c1-16(13-21(5,6)14-20(2,3)4)11-17-12-18(24)23(19(17)25)8-7-22-9-10-26-15-22/h13,17H,7-12,14-15H2,1-6H3/b16-13+
InChIKeyAJDBBLBUDPMTDX-DTQAZKPQSA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.45
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 1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione (CID 171718752) is 1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione is C/C(=C\C(C)(C)CC(C)(C)C)CC1CC(=O)N(CCN2CCOC2)C1=O.
What is the InChIKey of 1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione?
The InChIKey is AJDBBLBUDPMTDX-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-16(13-21(5,6)14-20(2,3)4)11-17-12-18(24)23(19(17)25)8-7-22-9-10-26-15-22/h13,17H,7-12,14-15H2,1-6H3/b16-13+.
What are the key properties of 1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione?
1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione has a molecular weight of 364.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-oxazolidin-3-yl)ethyl]-3-[(E)-2,4,4,6,6-pentamethylhept-2-enyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 171718752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).