nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate

C27H48N2O6 — CID 160824087

IUPACnonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1.CCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C14H25NO3.C13H23NO3/c1-2-3-4-5-6-7-8-11-18-14(17)12-9-10-13(16)15-12;1-2-3-4-5-6-7-10-17-13(16)11-8-9-12(15)14-11/h12H,2-11H2,1H3,(H,15,16);11H,2-10H2,1H3,(H,14,15)/t12-;11-/m00/s1
InChIKeySFXWLZYOKFSFPL-VBQDKOLLSA-N
MW496.69 g/mol
LogP4.73
Rot. Bonds17

About nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate

nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 160824087) has the molecular formula C27H48N2O6 and a molecular weight of 496.69 g/mol. Its IUPAC name is nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namenonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID160824087
Molecular FormulaC27H48N2O6
Molecular Weight496.69 g/mol
Exact Mass496.35
IUPAC Namenonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1.CCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C14H25NO3.C13H23NO3/c1-2-3-4-5-6-7-8-11-18-14(17)12-9-10-13(16)15-12;1-2-3-4-5-6-7-10-17-13(16)11-8-9-12(15)14-11/h12H,2-11H2,1H3,(H,15,16);11H,2-10H2,1H3,(H,14,15)/t12-;11-/m00/s1
InChIKeySFXWLZYOKFSFPL-VBQDKOLLSA-N
XLogP4.73
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
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 nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 160824087) is nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1.CCCCCCCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is SFXWLZYOKFSFPL-VBQDKOLLSA-N. The full InChI is InChI=1S/C14H25NO3.C13H23NO3/c1-2-3-4-5-6-7-8-11-18-14(17)12-9-10-13(16)15-12;1-2-3-4-5-6-7-10-17-13(16)11-8-9-12(15)14-11/h12H,2-11H2,1H3,(H,15,16);11H,2-10H2,1H3,(H,14,15)/t12-;11-/m00/s1.
What are the key properties of nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate?
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 496.69 g/mol, XLogP of 4.73, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 160824087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).