[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate

C22H39NO3 — CID 101316300

IUPAC[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCC/C=C/CCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-22(25)20-17-18-21(24)23-20/h13-14,20H,2-12,15-19H2,1H3,(H,23,24)/b14-13+/t20-/m0/s1
InChIKeyFTSAUTGKBAWSCX-AIGDTVQASA-N
MW365.56 g/mol
LogP5.46
Rot. Bonds16

About [(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate

[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 101316300) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is [(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID101316300
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCC/C=C/CCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-22(25)20-17-18-21(24)23-20/h13-14,20H,2-12,15-19H2,1H3,(H,23,24)/b14-13+/t20-/m0/s1
InChIKeyFTSAUTGKBAWSCX-AIGDTVQASA-N
XLogP5.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.46
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

dodec-4-enyl 5-oxopyrrolidine-2-carboxylate
CID 54310803
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
[(E)-pentadec-3-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316270
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325
[(E)-icos-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362
[(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316252
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087

Frequently Asked Questions

What is the IUPAC name of [(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate (CID 101316300) is [(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCC/C=C/CCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of [(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is FTSAUTGKBAWSCX-AIGDTVQASA-N. The full InChI is InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-22(25)20-17-18-21(24)23-20/h13-14,20H,2-12,15-19H2,1H3,(H,23,24)/b14-13+/t20-/m0/s1.
What are the key properties of [(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 365.56 g/mol, XLogP of 5.46, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 101316300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).