[(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate

C18H31NO3 — CID 101316252

IUPAC[(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCC/C=C/CCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-18(21)16-13-14-17(20)19-16/h4-5,16H,2-3,6-15H2,1H3,(H,19,20)/b5-4+/t16-/m0/s1
InChIKeyIKIFZVBKSUGCQA-APHBUQMISA-N
MW309.45 g/mol
LogP3.90
Rot. Bonds12

About [(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate

[(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 101316252) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is [(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID101316252
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name[(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCC/C=C/CCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-18(21)16-13-14-17(20)19-16/h4-5,16H,2-3,6-15H2,1H3,(H,19,20)/b5-4+/t16-/m0/s1
InChIKeyIKIFZVBKSUGCQA-APHBUQMISA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-icos-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316300
dodec-4-enyl 5-oxopyrrolidine-2-carboxylate
CID 54310803
[(E)-pentadec-3-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316270
[(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316385
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771

Frequently Asked Questions

What is the IUPAC name of [(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate (CID 101316252) is [(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate is CCC/C=C/CCCCCCCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of [(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IKIFZVBKSUGCQA-APHBUQMISA-N. The full InChI is InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-18(21)16-13-14-17(20)19-16/h4-5,16H,2-3,6-15H2,1H3,(H,19,20)/b5-4+/t16-/m0/s1.
What are the key properties of [(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
[(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 101316252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).