[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

C39H67N3O8 — CID 157121915

IUPAC[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
SMILESCC1(C)CC(C(=O)OC(OC(=O)C2CC(C)(C)NC2(C)C)C(OC(=O)C2CC(C)(C)NC2(C)C)OC(=O)C2CC(C)(C)NC2(C)C)C(C)(C)C1
InChIInChI=1S/C39H67N3O8/c1-32(2)17-22(33(3,4)21-32)26(43)47-30(48-27(44)23-18-34(5,6)40-37(23,11)12)31(49-28(45)24-19-35(7,8)41-38(24,13)14)50-29(46)25-20-36(9,10)42-39(25,15)16/h22-25,30-31,40-42H,17-21H2,1-16H3
InChIKeyHCYXQUVWTKUACN-UHFFFAOYSA-N
MW705.98 g/mol
LogP5.77
Rot. Bonds9

About [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

[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 (PubChem CID 157121915) has the molecular formula C39H67N3O8 and a molecular weight of 705.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157121915
Molecular FormulaC39H67N3O8
Molecular Weight705.98 g/mol
Exact Mass705.49
IUPAC Name[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
SMILESCC1(C)CC(C(=O)OC(OC(=O)C2CC(C)(C)NC2(C)C)C(OC(=O)C2CC(C)(C)NC2(C)C)OC(=O)C2CC(C)(C)NC2(C)C)C(C)(C)C1
InChIInChI=1S/C39H67N3O8/c1-32(2)17-22(33(3,4)21-32)26(43)47-30(48-27(44)23-18-34(5,6)40-37(23,11)12)31(49-28(45)24-19-35(7,8)41-38(24,13)14)50-29(46)25-20-36(9,10)42-39(25,15)16/h22-25,30-31,40-42H,17-21H2,1-16H3
InChIKeyHCYXQUVWTKUACN-UHFFFAOYSA-N
XLogP5.77
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.98
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)CC(C(=O)OC(OC(=O)C2CC(C)(C)NC2(C)C)C(OC(=O)C2CC(C)(C)NC2(C)C)OC(=O)C2CC(C)(C)NC2(C)C)C(C)(C)C1.
What is the InChIKey of [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?
The InChIKey is HCYXQUVWTKUACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N3O8/c1-32(2)17-22(33(3,4)21-32)26(43)47-30(48-27(44)23-18-34(5,6)40-37(23,11)12)31(49-28(45)24-19-35(7,8)41-38(24,13)14)50-29(46)25-20-36(9,10)42-39(25,15)16/h22-25,30-31,40-42H,17-21H2,1-16H3.
What are the key properties of [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?
[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 has a molecular weight of 705.98 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157121915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).