7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate

C25H46N2O4 — CID 138723922

IUPAC7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
SMILESCC1(C)CC(C(=O)OCCCCCCCOC(=O)C2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C25H46N2O4/c1-22(2)16-18(24(5,6)26-22)20(28)30-14-12-10-9-11-13-15-31-21(29)19-17-23(3,4)27-25(19,7)8/h18-19,26-27H,9-17H2,1-8H3
InChIKeyNPOQQVWXQIEAKK-UHFFFAOYSA-N
MW438.65 g/mol
LogP4.36
Rot. Bonds10

About 7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate

7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate (PubChem CID 138723922) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is 7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
PubChem CID138723922
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
SMILESCC1(C)CC(C(=O)OCCCCCCCOC(=O)C2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C25H46N2O4/c1-22(2)16-18(24(5,6)26-22)20(28)30-14-12-10-9-11-13-15-31-21(29)19-17-23(3,4)27-25(19,7)8/h18-19,26-27H,9-17H2,1-8H3
InChIKeyNPOQQVWXQIEAKK-UHFFFAOYSA-N
XLogP4.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 54.36
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

2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138724284
6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138723933
3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138723925
[4-[4-[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]cyclohexyl]methyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138724207
8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine
CID 145268523
7-(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 140895397
8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138724292
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
[4-[4-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxycyclohexyl]cyclohexyl] 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxycyclohexyl] 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;2-[4-[4-[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethyl]cyclohexyl]cyclohexyl]ethyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;2-[4-[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethyl]cyclohexyl]ethyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[4-[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]cyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;[4-[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 160998933
[3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138724462
[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
[4-[(4-methylcyclohexyl)carbamoyl]cyclohexyl]methyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 146527730

Frequently Asked Questions

What is the IUPAC name of 7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?
The IUPAC name of 7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate (CID 138723922) is 7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate.
What is the SMILES notation for 7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?
The canonical SMILES for 7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate is CC1(C)CC(C(=O)OCCCCCCCOC(=O)C2CC(C)(C)NC2(C)C)C(C)(C)N1.
What is the InChIKey of 7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?
The InChIKey is NPOQQVWXQIEAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-22(2)16-18(24(5,6)26-22)20(28)30-14-12-10-9-11-13-15-31-21(29)19-17-23(3,4)27-25(19,7)8/h18-19,26-27H,9-17H2,1-8H3.
What are the key properties of 7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate?
7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate has a molecular weight of 438.65 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 138723922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).