(2S)-1-octadecanoylpyrrolidine-2-carboxylic acid

C23H43NO3 — CID 15221000

IUPAC(2S)-1-octadecanoylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h21H,2-20H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyIYWTVBWXIUJHNJ-NRFANRHFSA-N
MW381.60 g/mol
LogP6.32
Rot. Bonds17

About (2S)-1-octadecanoylpyrrolidine-2-carboxylic acid

(2S)-1-octadecanoylpyrrolidine-2-carboxylic acid (PubChem CID 15221000) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is (2S)-1-octadecanoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-octadecanoylpyrrolidine-2-carboxylic acid
PubChem CID15221000
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Name(2S)-1-octadecanoylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h21H,2-20H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyIYWTVBWXIUJHNJ-NRFANRHFSA-N
XLogP6.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-octadecanoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-octadecanoylpyrrolidine-2-carboxylic acid (CID 15221000) is (2S)-1-octadecanoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-octadecanoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-octadecanoylpyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-octadecanoylpyrrolidine-2-carboxylic acid?
The InChIKey is IYWTVBWXIUJHNJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h21H,2-20H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-1-octadecanoylpyrrolidine-2-carboxylic acid?
(2S)-1-octadecanoylpyrrolidine-2-carboxylic acid has a molecular weight of 381.60 g/mol, XLogP of 6.32, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-octadecanoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15221000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).