3-dodecyl-2-oxopyrrolidine-1-carboxylic acid

C17H31NO3 — CID 22320976

IUPAC3-dodecyl-2-oxopyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCCCC1CCN(C(=O)O)C1=O
InChIInChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-18(16(15)19)17(20)21/h15H,2-14H2,1H3,(H,20,21)
InChIKeyLQLYBPJVWGCWMT-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.82
Rot. Bonds11

About 3-dodecyl-2-oxopyrrolidine-1-carboxylic acid

3-dodecyl-2-oxopyrrolidine-1-carboxylic acid (PubChem CID 22320976) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-dodecyl-2-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-dodecyl-2-oxopyrrolidine-1-carboxylic acid
PubChem CID22320976
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name3-dodecyl-2-oxopyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCCCC1CCN(C(=O)O)C1=O
InChIInChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-18(16(15)19)17(20)21/h15H,2-14H2,1H3,(H,20,21)
InChIKeyLQLYBPJVWGCWMT-UHFFFAOYSA-N
XLogP4.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.82
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
11-Methyl-octadecanoic acid, pyrrolidide
CID 574714
Anteiso-pentacosanoic acid, pyrrolidide
CID 574902
1-Butyl-3-pentylpyrrolidine-2,5-dione
CID 12028442
15-Methyl-docosanoic acid, pyrrolidide
CID 86022776
24-Methyl-hexacosanoic acid, pyrrolidide
CID 86022780
1-Butyl-3-dodecyl-2-pyrrolidone
CID 9922687
N-(2-ethyl)hexylbutyrolactam
CID 67293747
(4S)-1-methyl-4-(2-methylpentyl)pyrrolidin-2-one
CID 163674792
N-(15-methyltricosanoyl)pyrrolidine
CID 86022778

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of 3-dodecyl-2-oxopyrrolidine-1-carboxylic acid (CID 22320976) is 3-dodecyl-2-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-dodecyl-2-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-dodecyl-2-oxopyrrolidine-1-carboxylic acid is CCCCCCCCCCCCC1CCN(C(=O)O)C1=O.
What is the InChIKey of 3-dodecyl-2-oxopyrrolidine-1-carboxylic acid?
The InChIKey is LQLYBPJVWGCWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-18(16(15)19)17(20)21/h15H,2-14H2,1H3,(H,20,21).
What are the key properties of 3-dodecyl-2-oxopyrrolidine-1-carboxylic acid?
3-dodecyl-2-oxopyrrolidine-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22320976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).