(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid

C28H53NO3 — CID 171432322

IUPAC(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCCCCN1C(=O)C[C@H](C(=O)O)[C@H]1CCCCCCCCCCC
InChIInChI=1S/C28H53NO3/c1-3-5-7-9-11-13-15-17-19-21-23-29-26(25(28(31)32)24-27(29)30)22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H,31,32)/t25-,26+/m0/s1
InChIKeyQENPLZOKNXTKHI-IZZNHLLZSA-N
MW451.74 g/mol
LogP8.13
Rot. Bonds22

About (2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid

(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid (PubChem CID 171432322) has the molecular formula C28H53NO3 and a molecular weight of 451.74 g/mol. Its IUPAC name is (2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid
PubChem CID171432322
Molecular FormulaC28H53NO3
Molecular Weight451.74 g/mol
Exact Mass451.40
IUPAC Name(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCCCCCCN1C(=O)C[C@H](C(=O)O)[C@H]1CCCCCCCCCCC
InChIInChI=1S/C28H53NO3/c1-3-5-7-9-11-13-15-17-19-21-23-29-26(25(28(31)32)24-27(29)30)22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H,31,32)/t25-,26+/m0/s1
InChIKeyQENPLZOKNXTKHI-IZZNHLLZSA-N
XLogP8.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 58.13
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 (2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid (CID 171432322) is (2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid is CCCCCCCCCCCCN1C(=O)C[C@H](C(=O)O)[C@H]1CCCCCCCCCCC.
What is the InChIKey of (2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid?
The InChIKey is QENPLZOKNXTKHI-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H53NO3/c1-3-5-7-9-11-13-15-17-19-21-23-29-26(25(28(31)32)24-27(29)30)22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H,31,32)/t25-,26+/m0/s1.
What are the key properties of (2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid?
(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid has a molecular weight of 451.74 g/mol, XLogP of 8.13, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 171432322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).