(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol

C24H47NO5 — CID 175485111

IUPAC(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
SMILESCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CO
InChIInChI=1S/C23H43NO4.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-20(25)18-21(24)23(27)28;1-2/h20-21,25H,2-19H2,1H3,(H,27,28);2H,1H3/t20-,21+;/m1./s1
InChIKeyBWYYAEFGYMMDRI-BHDTVMLSSA-N
MW429.64 g/mol
LogP4.90
Rot. Bonds17

About (2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol

(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol (PubChem CID 175485111) has the molecular formula C24H47NO5 and a molecular weight of 429.64 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
PubChem CID175485111
Molecular FormulaC24H47NO5
Molecular Weight429.64 g/mol
Exact Mass429.35
IUPAC Name(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
SMILESCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CO
InChIInChI=1S/C23H43NO4.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-20(25)18-21(24)23(27)28;1-2/h20-21,25H,2-19H2,1H3,(H,27,28);2H,1H3/t20-,21+;/m1./s1
InChIKeyBWYYAEFGYMMDRI-BHDTVMLSSA-N
XLogP4.90
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
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 (2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol?
The IUPAC name of (2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol (CID 175485111) is (2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol?
The canonical SMILES for (2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol is CCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CO.
What is the InChIKey of (2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol?
The InChIKey is BWYYAEFGYMMDRI-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H43NO4.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-20(25)18-21(24)23(27)28;1-2/h20-21,25H,2-19H2,1H3,(H,27,28);2H,1H3/t20-,21+;/m1./s1.
What are the key properties of (2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol?
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol has a molecular weight of 429.64 g/mol, XLogP of 4.90, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol is sourced from PubChem (CID 175485111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).