1-docosyl-5-oxopyrrolidine-3-carboxylic acid

C27H51NO3 — CID 3023567

IUPAC1-docosyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C27H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(27(30)31)23-26(28)29/h25H,2-24H2,1H3,(H,30,31)
InChIKeyNSLDDIQOCNOPTR-UHFFFAOYSA-N
MW437.71 g/mol
LogP7.74
Rot. Bonds22

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

1-docosyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 3023567) has the molecular formula C27H51NO3 and a molecular weight of 437.71 g/mol. Its IUPAC name is 1-docosyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-docosyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID3023567
Molecular FormulaC27H51NO3
Molecular Weight437.71 g/mol
Exact Mass437.39
IUPAC Name1-docosyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C27H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(27(30)31)23-26(28)29/h25H,2-24H2,1H3,(H,30,31)
InChIKeyNSLDDIQOCNOPTR-UHFFFAOYSA-N
XLogP7.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 57.74
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-Dodecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111996
1-Butyl-5-oxopyrrolidine-3-carboxylic acid
CID 3016409
1-Cycloheptyl-5-oxopyrrolidine-3-carboxylic acid
CID 3238408
1-Hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 3031549
Methyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate
CID 5745164
1-(4-Methylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967410

Frequently Asked Questions

What is the IUPAC name of 1-docosyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-docosyl-5-oxopyrrolidine-3-carboxylic acid (CID 3023567) is 1-docosyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-docosyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-docosyl-5-oxopyrrolidine-3-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-docosyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NSLDDIQOCNOPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(27(30)31)23-26(28)29/h25H,2-24H2,1H3,(H,30,31).
What are the key properties of 1-docosyl-5-oxopyrrolidine-3-carboxylic acid?
1-docosyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 437.71 g/mol, XLogP of 7.74, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docosyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3023567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).