methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate

C26H49NO4 — CID 54064320

IUPACmethyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C26H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)27-22-23(28)21-24(27)26(30)31-2/h23-24,28H,3-22H2,1-2H3/t23-,24+/m1/s1
InChIKeyMBWRUJCITRIFFH-RPWUZVMVSA-N
MW439.68 g/mol
LogP6.16
Rot. Bonds19

About methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate (PubChem CID 54064320) has the molecular formula C26H49NO4 and a molecular weight of 439.68 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate
PubChem CID54064320
Molecular FormulaC26H49NO4
Molecular Weight439.68 g/mol
Exact Mass439.37
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C26H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)27-22-23(28)21-24(27)26(30)31-2/h23-24,28H,3-22H2,1-2H3/t23-,24+/m1/s1
InChIKeyMBWRUJCITRIFFH-RPWUZVMVSA-N
XLogP6.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate (CID 54064320) is methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate?
The InChIKey is MBWRUJCITRIFFH-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)27-22-23(28)21-24(27)26(30)31-2/h23-24,28H,3-22H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate has a molecular weight of 439.68 g/mol, XLogP of 6.16, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 54064320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).