2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate

C41H74N2O3 — CID 171432286

About 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate

2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 171432286) has the molecular formula C41H74N2O3 and a molecular weight of 643.05 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 171432286
• Molecular Formula: C41H74N2O3
• Molecular Weight: 643.05 g/mol
• Exact Mass: 642.57
• IUPAC Name: 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)OCCN2CCCCC2)CC(=O)N1CCCCCCCCCCCC
• InChI: InChI=1S/C41H74N2O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-27-31-39-38(41(45)46-36-35-42-32-28-26-29-33-42)37-40(44)43(39)34-30-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,38-39H,3-10,12,14-15,18-37H2,1-2H3/b13-11-,17-16-/t38-,39+/m0/s1
• InChIKey: YSUBPNMQTNYKGN-JXWOVUMLSA-N
• XLogP: 10.97
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.05
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate (CID 171432286) is 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate is CCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)OCCN2CCCCC2)CC(=O)N1CCCCCCCCCCCC.

What is the InChIKey of 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is YSUBPNMQTNYKGN-JXWOVUMLSA-N. The full InChI is InChI=1S/C41H74N2O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-27-31-39-38(41(45)46-36-35-42-32-28-26-29-33-42)37-40(44)43(39)34-30-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,38-39H,3-10,12,14-15,18-37H2,1-2H3/b13-11-,17-16-/t38-,39+/m0/s1.

What are the key properties of 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate?

2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 643.05 g/mol, XLogP of 10.97, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-1-ylethyl (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 171432286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).