docosyl (2S)-4-oxoazetidine-2-carboxylate

C26H49NO3 — CID 100921678

IUPACdocosyl (2S)-4-oxoazetidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CC(=O)N1
InChIInChI=1S/C26H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-26(29)24-23-25(28)27-24/h24H,2-23H2,1H3,(H,27,28)/t24-/m0/s1
InChIKeyLSTXIZGPDNDXQY-DEOSSOPVSA-N
MW423.68 g/mol
LogP7.24
Rot. Bonds22

About docosyl (2S)-4-oxoazetidine-2-carboxylate

docosyl (2S)-4-oxoazetidine-2-carboxylate (PubChem CID 100921678) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is docosyl (2S)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namedocosyl (2S)-4-oxoazetidine-2-carboxylate
PubChem CID100921678
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Namedocosyl (2S)-4-oxoazetidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CC(=O)N1
InChIInChI=1S/C26H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-26(29)24-23-25(28)27-24/h24H,2-23H2,1H3,(H,27,28)/t24-/m0/s1
InChIKeyLSTXIZGPDNDXQY-DEOSSOPVSA-N
XLogP7.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 57.24
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

butyl 4-oxoazetidine-2-carboxylate
CID 70500424
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
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
hexadecyl 5-oxothiomorpholine-3-carboxylate
CID 13245540
octyl 2-oxo-1,3-thiazolidine-4-carboxylate
CID 15184550
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325

Frequently Asked Questions

What is the IUPAC name of docosyl (2S)-4-oxoazetidine-2-carboxylate?
The IUPAC name of docosyl (2S)-4-oxoazetidine-2-carboxylate (CID 100921678) is docosyl (2S)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for docosyl (2S)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for docosyl (2S)-4-oxoazetidine-2-carboxylate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CC(=O)N1.
What is the InChIKey of docosyl (2S)-4-oxoazetidine-2-carboxylate?
The InChIKey is LSTXIZGPDNDXQY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-26(29)24-23-25(28)27-24/h24H,2-23H2,1H3,(H,27,28)/t24-/m0/s1.
What are the key properties of docosyl (2S)-4-oxoazetidine-2-carboxylate?
docosyl (2S)-4-oxoazetidine-2-carboxylate has a molecular weight of 423.68 g/mol, XLogP of 7.24, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl (2S)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 100921678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).