1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid

C21H39NO3 — CID 54217949

IUPAC1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21(24)25)17-20(22)23/h19H,2-18H2,1H3,(H,24,25)
InChIKeyQAMZSZFDGNSPHU-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.40
Rot. Bonds16

About 1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid

1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 54217949) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID54217949
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21(24)25)17-20(22)23/h19H,2-18H2,1H3,(H,24,25)
InChIKeyQAMZSZFDGNSPHU-UHFFFAOYSA-N
XLogP5.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.40
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

1-Methyl-5-oxopyrrolidine-3-carboxylic acid
CID 122766
1-Cyclohexyl-5-oxopyrrolidine-3-carboxylic acid
CID 238546
1-[3-(Dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3023569
1-Hexyl-4-methoxycarbonyl-2-pyrrolidone
CID 3054633
1-Ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 4715303
1-Isobutyl-5-oxopyrrolidine-3-carboxylic acid
CID 4777942
1-Butyl-5-oxopyrrolidine-3-carboxylic acid
CID 3016409
1-Cycloheptyl-5-oxopyrrolidine-3-carboxylic acid
CID 3238408
1-Dodecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111996
1-(4-Methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967410
1-(1-Ethylpropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4778108
1-Octyl-5-oxopyrrolidine-3-carboxylic acid
CID 94089

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid (CID 54217949) is 1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid is CCCCCCCCCCCCCCCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QAMZSZFDGNSPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21(24)25)17-20(22)23/h19H,2-18H2,1H3,(H,24,25).
What are the key properties of 1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid?
1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 353.55 g/mol, XLogP of 5.40, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54217949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).