3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid

C25H47NO3 — CID 67370228

IUPAC3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCCC(CCCCCCCC)C1CCN(C(=O)O)C1=O
InChIInChI=1S/C25H47NO3/c1-3-5-7-9-11-12-13-15-17-19-22(18-16-14-10-8-6-4-2)23-20-21-26(24(23)27)25(28)29/h22-23H,3-21H2,1-2H3,(H,28,29)
InChIKeyCIKHQDZYDIZTRM-UHFFFAOYSA-N
MW409.66 g/mol
LogP7.80
Rot. Bonds18

About 3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid

3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid (PubChem CID 67370228) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is 3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid
PubChem CID67370228
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Name3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCCC(CCCCCCCC)C1CCN(C(=O)O)C1=O
InChIInChI=1S/C25H47NO3/c1-3-5-7-9-11-12-13-15-17-19-22(18-16-14-10-8-6-4-2)23-20-21-26(24(23)27)25(28)29/h22-23H,3-21H2,1-2H3,(H,28,29)
InChIKeyCIKHQDZYDIZTRM-UHFFFAOYSA-N
XLogP7.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.80
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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Related Compounds

N-(14-Methylhexadecanoyl)pyrrolidine
CID 6430518
1-(3,7,11,15-Tetramethylhexadecanoyl)pyrrolidine
CID 574656
(14S)-14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one
CID 11163114
1-(13-Methyltetradecanoyl)pyrrolidine
CID 574644
11-Methyl-octadecanoic acid, pyrrolidide
CID 574714
Anteiso-pentacosanoic acid, pyrrolidide
CID 574902
1-Butyl-3-pentylpyrrolidine-2,5-dione
CID 12028442
23-Methyl-tetracosanoic acid, pyrrolidide
CID 85821165
15-Methyl-docosanoic acid, pyrrolidide
CID 86022776
24-Methyl-hexacosanoic acid, pyrrolidide
CID 86022780
19-Methyl-eicosanoic acid, pyrrolidide
CID 91705106
1-Butyl-3-dodecyl-2-pyrrolidone
CID 9922687

Frequently Asked Questions

What is the IUPAC name of 3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of 3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid (CID 67370228) is 3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid is CCCCCCCCCCCC(CCCCCCCC)C1CCN(C(=O)O)C1=O.
What is the InChIKey of 3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid?
The InChIKey is CIKHQDZYDIZTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO3/c1-3-5-7-9-11-12-13-15-17-19-22(18-16-14-10-8-6-4-2)23-20-21-26(24(23)27)25(28)29/h22-23H,3-21H2,1-2H3,(H,28,29).
What are the key properties of 3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid?
3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid has a molecular weight of 409.66 g/mol, XLogP of 7.80, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-icosan-9-yl-2-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67370228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).