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

C44H80N2O3 — CID 171432320

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

2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 171432320) has the molecular formula C44H80N2O3 and a molecular weight of 685.13 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 171432320
• Molecular Formula: C44H80N2O3
• Molecular Weight: 685.13 g/mol
• Exact Mass: 684.62
• IUPAC Name: 2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)OCCN2CCCC2)CC(=O)N1CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H80N2O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34-42-41(44(48)49-39-38-45-35-32-33-36-45)40-43(47)46(42)37-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42H,3-10,12,14-16,18,20-40H2,1-2H3/b13-11-,19-17-/t41-,42+/m0/s1
• InChIKey: VJVXHCNVVVUNOS-ZSULPWLMSA-N
• XLogP: 12.14
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.13
LogP ≤ 5	12.14
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-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of 2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate (CID 171432320) is 2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate.

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

The canonical SMILES for 2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate is CCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)OCCN2CCCC2)CC(=O)N1CCCCCCCCCCCCCCCC.

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

The InChIKey is VJVXHCNVVVUNOS-ZSULPWLMSA-N. The full InChI is InChI=1S/C44H80N2O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34-42-41(44(48)49-39-38-45-35-32-33-36-45)40-43(47)46(42)37-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42H,3-10,12,14-16,18,20-40H2,1-2H3/b13-11-,19-17-/t41-,42+/m0/s1.

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

2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 685.13 g/mol, XLogP of 12.14, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrolidin-1-ylethyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1-hexadecyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 171432320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).