(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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Related Compounds

(2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid
CID 171432317
decyl 2-butyl-1-decyl-5-oxopyrrolidine-3-carboxylate
CID 54764640
(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167202161
(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 99119850
(2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167202384
2,4-dimethyl-6-oxo-1-pentylpiperidine-3-carboxylic acid
CID 55057746
2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate
CID 171432320
(2R,3R)-1,2-diethyl-5-oxopyrrolidine-3-carboxylic acid
CID 124510189
2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate
CID 171432286
2-ethyl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 83682880
(2R,3R)-2-ethyl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 124510159
7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoic acid
CID 20563083

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).