8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate

C28H52N2O4 — CID 138724292

IUPAC8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
SMILESCN1C(C)(C)CC(C(=O)OCCCCCCCCOC(=O)C2CC(C)(C)N(C)C2(C)C)C1(C)C
InChIInChI=1S/C28H52N2O4/c1-25(2)19-21(27(5,6)29(25)9)23(31)33-17-15-13-11-12-14-16-18-34-24(32)22-20-26(3,4)30(10)28(22,7)8/h21-22H,11-20H2,1-10H3
InChIKeyLCAKQBPPRSJMJZ-UHFFFAOYSA-N
MW480.73 g/mol
LogP5.43
Rot. Bonds11

About 8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate

8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate (PubChem CID 138724292) has the molecular formula C28H52N2O4 and a molecular weight of 480.73 g/mol. Its IUPAC name is 8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
PubChem CID138724292
Molecular FormulaC28H52N2O4
Molecular Weight480.73 g/mol
Exact Mass480.39
IUPAC Name8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
SMILESCN1C(C)(C)CC(C(=O)OCCCCCCCCOC(=O)C2CC(C)(C)N(C)C2(C)C)C1(C)C
InChIInChI=1S/C28H52N2O4/c1-25(2)19-21(27(5,6)29(25)9)23(31)33-17-15-13-11-12-14-16-18-34-24(32)22-20-26(3,4)30(10)28(22,7)8/h21-22H,11-20H2,1-10H3
InChIKeyLCAKQBPPRSJMJZ-UHFFFAOYSA-N
XLogP5.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 140895397
3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138723925
3-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxypentyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 140895401
[4-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxycyclohexyl] 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 140895326
6-(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 140895409
7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138723922
[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
8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine
CID 145268523
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
CID 177444021
CID 177444021
[4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138724194
(Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate
CID 171471913

Frequently Asked Questions

What is the IUPAC name of 8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?
The IUPAC name of 8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate (CID 138724292) is 8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate.
What is the SMILES notation for 8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?
The canonical SMILES for 8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate is CN1C(C)(C)CC(C(=O)OCCCCCCCCOC(=O)C2CC(C)(C)N(C)C2(C)C)C1(C)C.
What is the InChIKey of 8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?
The InChIKey is LCAKQBPPRSJMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O4/c1-25(2)19-21(27(5,6)29(25)9)23(31)33-17-15-13-11-12-14-16-18-34-24(32)22-20-26(3,4)30(10)28(22,7)8/h21-22H,11-20H2,1-10H3.
What are the key properties of 8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate?
8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate has a molecular weight of 480.73 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 138724292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).