8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine

C27H52N2O5 — CID 145268523

IUPAC8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine
SMILESCC1(C)CC(C(=O)OCCCCCCCCOC=O)C(C)(C)N1O.CC1CC(C)(C)NC1(C)C
InChIInChI=1S/C18H33NO5.C9H19N/c1-17(2)13-15(18(3,4)19(17)22)16(21)24-12-10-8-6-5-7-9-11-23-14-20;1-7-6-8(2,3)10-9(7,4)5/h14-15,22H,5-13H2,1-4H3;7,10H,6H2,1-5H3
InChIKeyRVGJSVRMLNHKBL-UHFFFAOYSA-N
MW484.72 g/mol
LogP5.48
Rot. Bonds11

About 8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine

8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine (PubChem CID 145268523) has the molecular formula C27H52N2O5 and a molecular weight of 484.72 g/mol. Its IUPAC name is 8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine.

Molecular Properties

Compound Name8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine
PubChem CID145268523
Molecular FormulaC27H52N2O5
Molecular Weight484.72 g/mol
Exact Mass484.39
IUPAC Name8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine
SMILESCC1(C)CC(C(=O)OCCCCCCCCOC=O)C(C)(C)N1O.CC1CC(C)(C)NC1(C)C
InChIInChI=1S/C18H33NO5.C9H19N/c1-17(2)13-15(18(3,4)19(17)22)16(21)24-12-10-8-6-5-7-9-11-23-14-20;1-7-6-8(2,3)10-9(7,4)5/h14-15,22H,5-13H2,1-4H3;7,10H,6H2,1-5H3
InChIKeyRVGJSVRMLNHKBL-UHFFFAOYSA-N
XLogP5.48
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138723922
3-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypropyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138723925
6-(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 140895409
8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138724292
[3,5-bis[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxy]cyclohexyl] 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138724462
3-(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxypentyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 140895387
6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138723933
2-[3,5-bis[2-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyethoxy]cyclohexyl]oxyethyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138724284
(3S)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
CID 854503
5-formyloxypentyl acetate
CID 87520008
[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

Frequently Asked Questions

What is the IUPAC name of 8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine?
The IUPAC name of 8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine (CID 145268523) is 8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine.
What is the SMILES notation for 8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine?
The canonical SMILES for 8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine is CC1(C)CC(C(=O)OCCCCCCCCOC=O)C(C)(C)N1O.CC1CC(C)(C)NC1(C)C.
What is the InChIKey of 8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine?
The InChIKey is RVGJSVRMLNHKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5.C9H19N/c1-17(2)13-15(18(3,4)19(17)22)16(21)24-12-10-8-6-5-7-9-11-23-14-20;1-7-6-8(2,3)10-9(7,4)5/h14-15,22H,5-13H2,1-4H3;7,10H,6H2,1-5H3.
What are the key properties of 8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine?
8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine has a molecular weight of 484.72 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-formyloxyoctyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate;2,2,3,5,5-pentamethylpyrrolidine is sourced from PubChem (CID 145268523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).