(2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid

C21H39NO4 — CID 22811321

IUPAC(2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)N1CCC(O)[C@H]1C(=O)O
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-17-16-18(23)20(22)21(25)26/h18,20,23H,2-17H2,1H3,(H,25,26)/t18?,20-/m0/s1
InChIKeyFMUMUAYILUQEQG-IJHRGXPZSA-N
MW369.55 g/mol
LogP4.51
Rot. Bonds15

About (2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 22811321) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is (2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID22811321
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name(2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)N1CCC(O)[C@H]1C(=O)O
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-17-16-18(23)20(22)21(25)26/h18,20,23H,2-17H2,1H3,(H,25,26)/t18?,20-/m0/s1
InChIKeyFMUMUAYILUQEQG-IJHRGXPZSA-N
XLogP4.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid (CID 22811321) is (2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)N1CCC(O)[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is FMUMUAYILUQEQG-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-17-16-18(23)20(22)21(25)26/h18,20,23H,2-17H2,1H3,(H,25,26)/t18?,20-/m0/s1.
What are the key properties of (2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 369.55 g/mol, XLogP of 4.51, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-hexadecanoyl-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22811321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).