6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate

C26H48N2O4 — CID 138723933

IUPAC6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
SMILESCCC(CCCCCOC(=O)C1CC(C)(C)NC1(C)C)OC(=O)C1CC(C)(C)NC1(C)C
InChIInChI=1S/C26H48N2O4/c1-10-18(32-22(30)20-17-24(4,5)28-26(20,8)9)14-12-11-13-15-31-21(29)19-16-23(2,3)27-25(19,6)7/h18-20,27-28H,10-17H2,1-9H3
InChIKeyWHCHYEWATCHSKL-UHFFFAOYSA-N
MW452.68 g/mol
LogP4.75
Rot. Bonds10

About 6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate

6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate (PubChem CID 138723933) has the molecular formula C26H48N2O4 and a molecular weight of 452.68 g/mol. Its IUPAC name is 6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
PubChem CID138723933
Molecular FormulaC26H48N2O4
Molecular Weight452.68 g/mol
Exact Mass452.36
IUPAC Name6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
SMILESCCC(CCCCCOC(=O)C1CC(C)(C)NC1(C)C)OC(=O)C1CC(C)(C)NC1(C)C
InChIInChI=1S/C26H48N2O4/c1-10-18(32-22(30)20-17-24(4,5)28-26(20,8)9)14-12-11-13-15-31-21(29)19-16-23(2,3)27-25(19,6)7/h18-20,27-28H,10-17H2,1-9H3
InChIKeyWHCHYEWATCHSKL-UHFFFAOYSA-N
XLogP4.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138723922
6-(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 140895409
2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138724284
3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138723925
3-(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypentyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 140895387
3-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxypentyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 140895401
9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate
CID 155301817
12-carboxyoxydodecan-3-yl hydrogen carbonate
CID 87854832
6-carbamoyloxyoctyl carbamate
CID 54036926
[4-[4-[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]cyclohexyl]methyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138724207
[1-(2,2,4,4-tetramethylcyclopentanecarbonyl)oxy-2,2-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]ethyl] 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 157121915
8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine
CID 145268523

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?
The IUPAC name of 6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate (CID 138723933) is 6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate.
What is the SMILES notation for 6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?
The canonical SMILES for 6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate is CCC(CCCCCOC(=O)C1CC(C)(C)NC1(C)C)OC(=O)C1CC(C)(C)NC1(C)C.
What is the InChIKey of 6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?
The InChIKey is WHCHYEWATCHSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O4/c1-10-18(32-22(30)20-17-24(4,5)28-26(20,8)9)14-12-11-13-15-31-21(29)19-16-23(2,3)27-25(19,6)7/h18-20,27-28H,10-17H2,1-9H3.
What are the key properties of 6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?
6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate has a molecular weight of 452.68 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 138723933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).