2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate

C60H106N2O14 — CID 177121216

About 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate

2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 177121216) has the molecular formula C60H106N2O14 and a molecular weight of 1079.51 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 177121216
• Molecular Formula: C60H106N2O14
• Molecular Weight: 1079.51 g/mol
• Exact Mass: 1078.76
• IUPAC Name: 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@@H]1CC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCN1CCCCC1
• InChI: InChI=1S/C60H106N2O14/c1-5-9-13-17-21-26-32-54(63)71-44-50(45-72-55(64)33-27-22-18-14-10-6-2)42-58(67)75-48-52-36-37-53(62(52)60(69)70-41-40-61-38-30-25-31-39-61)49-76-59(68)43-51(46-73-56(65)34-28-23-19-15-11-7-3)47-74-57(66)35-29-24-20-16-12-8-4/h50-53H,5-49H2,1-4H3/t52-,53-/m0/s1
• InChIKey: GSLZMYMKCIMNKX-BNLBYEDMSA-N
• XLogP: 12.72
• TPSA: 190.58 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 47
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.51
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate (CID 177121216) is 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate is CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@@H]1CC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCN1CCCCC1.

What is the InChIKey of 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is GSLZMYMKCIMNKX-BNLBYEDMSA-N. The full InChI is InChI=1S/C60H106N2O14/c1-5-9-13-17-21-26-32-54(63)71-44-50(45-72-55(64)33-27-22-18-14-10-6-2)42-58(67)75-48-52-36-37-53(62(52)60(69)70-41-40-61-38-30-25-31-39-61)49-76-59(68)43-51(46-73-56(65)34-28-23-19-15-11-7-3)47-74-57(66)35-29-24-20-16-12-8-4/h50-53H,5-49H2,1-4H3/t52-,53-/m0/s1.

What are the key properties of 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate?

2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 1079.51 g/mol, XLogP of 12.72, 47 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177121216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).