1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid

C27H51NO4 — CID 78122778

IUPAC1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C27H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23-24(29)22-25(28)27(31)32/h24-25,29H,2-23H2,1H3,(H,31,32)
InChIKeyWXQBLCNQDRNOHN-UHFFFAOYSA-N
MW453.71 g/mol
LogP6.85
Rot. Bonds21

About 1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid

1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 78122778) has the molecular formula C27H51NO4 and a molecular weight of 453.71 g/mol. Its IUPAC name is 1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID78122778
Molecular FormulaC27H51NO4
Molecular Weight453.71 g/mol
Exact Mass453.38
IUPAC Name1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C27H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23-24(29)22-25(28)27(31)32/h24-25,29H,2-23H2,1H3,(H,31,32)
InChIKeyWXQBLCNQDRNOHN-UHFFFAOYSA-N
XLogP6.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111
4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
CID 74374431
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide
CID 11591557
(2S,4S)-4-hydroxy-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 64712518
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
(2S,4R)-1-[3-(ethylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844036
1-hexanoyl-4-methylpiperidine-2-carboxylic acid
CID 114421742
(2R,4R)-1-(2-ethoxyacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778390

Frequently Asked Questions

What is the IUPAC name of 1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 78122778) is 1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is WXQBLCNQDRNOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23-24(29)22-25(28)27(31)32/h24-25,29H,2-23H2,1H3,(H,31,32).
What are the key properties of 1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid?
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 453.71 g/mol, XLogP of 6.85, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78122778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).