undecyl (2S)-5-oxopyrrolidine-2-carboxylate

C16H29NO3 — CID 22840771

IUPACundecyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-13-20-16(19)14-11-12-15(18)17-14/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyXWCIHBWSVCHGIS-AWEZNQCLSA-N
MW283.41 g/mol
LogP3.34
Rot. Bonds11

About undecyl (2S)-5-oxopyrrolidine-2-carboxylate

undecyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 22840771) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is undecyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameundecyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID22840771
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameundecyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-13-20-16(19)14-11-12-15(18)17-14/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyXWCIHBWSVCHGIS-AWEZNQCLSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
[(E)-icos-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325
[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316300
dodec-4-enyl 5-oxopyrrolidine-2-carboxylate
CID 54310803
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678

Frequently Asked Questions

What is the IUPAC name of undecyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of undecyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 22840771) is undecyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for undecyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for undecyl (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of undecyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is XWCIHBWSVCHGIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-13-20-16(19)14-11-12-15(18)17-14/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1.
What are the key properties of undecyl (2S)-5-oxopyrrolidine-2-carboxylate?
undecyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 22840771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).