octadecanoyl 5-oxopyrrolidine-2-carboxylate

C23H41NO4 — CID 21290752

IUPACoctadecanoyl 5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C1CCC(=O)N1
InChIInChI=1S/C23H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)28-23(27)20-18-19-21(25)24-20/h20H,2-19H2,1H3,(H,24,25)
InChIKeyCBVRZYIUFRPJDT-UHFFFAOYSA-N
MW395.58 g/mol
LogP5.60
Rot. Bonds17

About octadecanoyl 5-oxopyrrolidine-2-carboxylate

octadecanoyl 5-oxopyrrolidine-2-carboxylate (PubChem CID 21290752) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is octadecanoyl 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctadecanoyl 5-oxopyrrolidine-2-carboxylate
PubChem CID21290752
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Nameoctadecanoyl 5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C1CCC(=O)N1
InChIInChI=1S/C23H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)28-23(27)20-18-19-21(25)24-20/h20H,2-19H2,1H3,(H,24,25)
InChIKeyCBVRZYIUFRPJDT-UHFFFAOYSA-N
XLogP5.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 90778333
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
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
hexanoyl cyclopropanecarboxylate
CID 174962910
hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
CID 56842365
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284

Frequently Asked Questions

What is the IUPAC name of octadecanoyl 5-oxopyrrolidine-2-carboxylate?
The IUPAC name of octadecanoyl 5-oxopyrrolidine-2-carboxylate (CID 21290752) is octadecanoyl 5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for octadecanoyl 5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for octadecanoyl 5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)C1CCC(=O)N1.
What is the InChIKey of octadecanoyl 5-oxopyrrolidine-2-carboxylate?
The InChIKey is CBVRZYIUFRPJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)28-23(27)20-18-19-21(25)24-20/h20H,2-19H2,1H3,(H,24,25).
What are the key properties of octadecanoyl 5-oxopyrrolidine-2-carboxylate?
octadecanoyl 5-oxopyrrolidine-2-carboxylate has a molecular weight of 395.58 g/mol, XLogP of 5.60, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoyl 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 21290752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).