(2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid

C24H41NO3 — CID 167202384

About (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid

(2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 167202384) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid
• PubChem CID: 167202384
• Molecular Formula: C24H41NO3
• Molecular Weight: 391.60 g/mol
• Exact Mass: 391.31
• IUPAC Name: (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN1C(=O)C[C@H](C(=O)O)[C@H]1C
• InChI: InChI=1S/C24H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21(2)22(24(27)28)20-23(25)26/h7-8,10-11,21-22H,3-6,9,12-20H2,1-2H3,(H,27,28)/b8-7-,11-10-/t21-,22+/m1/s1
• InChIKey: JHEXMCZNMQBKRB-RHKHZDKWSA-N
• XLogP: 6.12
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.60
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid (CID 167202384) is (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCCN1C(=O)C[C@H](C(=O)O)[C@H]1C.

What is the InChIKey of (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid?

The InChIKey is JHEXMCZNMQBKRB-RHKHZDKWSA-N. The full InChI is InChI=1S/C24H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21(2)22(24(27)28)20-23(25)26/h7-8,10-11,21-22H,3-6,9,12-20H2,1-2H3,(H,27,28)/b8-7-,11-10-/t21-,22+/m1/s1.

What are the key properties of (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid?

(2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 391.60 g/mol, XLogP of 6.12, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167202384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).