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

C27H51NO3 — CID 56842420

IUPACdocosyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C27H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-27(30)25-22-23-26(29)28-25/h25H,2-24H2,1H3,(H,28,29)/t25-/m0/s1
InChIKeyGKCVFDIGISJVBA-VWLOTQADSA-N
MW437.71 g/mol
LogP7.63
Rot. Bonds22

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

docosyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 56842420) has the molecular formula C27H51NO3 and a molecular weight of 437.71 g/mol. Its IUPAC name is docosyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedocosyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID56842420
Molecular FormulaC27H51NO3
Molecular Weight437.71 g/mol
Exact Mass437.39
IUPAC Namedocosyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C27H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-27(30)25-22-23-26(29)28-25/h25H,2-24H2,1H3,(H,28,29)/t25-/m0/s1
InChIKeyGKCVFDIGISJVBA-VWLOTQADSA-N
XLogP7.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 57.63
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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Frequently Asked Questions

What is the IUPAC name of docosyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of docosyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 56842420) is docosyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for docosyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for docosyl (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of docosyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is GKCVFDIGISJVBA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-27(30)25-22-23-26(29)28-25/h25H,2-24H2,1H3,(H,28,29)/t25-/m0/s1.
What are the key properties of docosyl (2S)-5-oxopyrrolidine-2-carboxylate?
docosyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 437.71 g/mol, XLogP of 7.63, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 56842420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).