octyl 1-octyl-5-oxopyrrolidine-3-carboxylate

C21H39NO3 — CID 59359662

IUPACoctyl 1-octyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCOC(=O)C1CC(=O)N(CCCCCCCC)C1
InChIInChI=1S/C21H39NO3/c1-3-5-7-9-11-13-15-22-18-19(17-20(22)23)21(24)25-16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3
InChIKeyPKKSZBLZRRMPSB-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.10
Rot. Bonds15

About octyl 1-octyl-5-oxopyrrolidine-3-carboxylate

octyl 1-octyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 59359662) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is octyl 1-octyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameoctyl 1-octyl-5-oxopyrrolidine-3-carboxylate
PubChem CID59359662
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Nameoctyl 1-octyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCOC(=O)C1CC(=O)N(CCCCCCCC)C1
InChIInChI=1S/C21H39NO3/c1-3-5-7-9-11-13-15-22-18-19(17-20(22)23)21(24)25-16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3
InChIKeyPKKSZBLZRRMPSB-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-[3-[heptyl(methyl)amino]propyl]-5-oxopyrrolidine-3-carboxylate
CID 139418679
propan-2-yl 1-decyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-nonyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 5-oxo-1-undecylpyrrolidine-3-carboxylate
CID 160622792
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
dodecyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;ethyl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 159131619
1-heptyl-5-oxopyrrolidine-3-carbohydrazide
CID 54792515
sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
CID 23662612
butyl 1-hexyl-5-oxopyrrolidine-3-carboxylate;butyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate;2-ethylhexyl 1-ethyl-5-oxopyrrolidine-3-carboxylate;methyl 5-oxo-1-pentylpyrrolidine-3-carboxylate;octyl 5-oxo-1-pentylpyrrolidine-3-carboxylate
CID 159579815
triethylplumbyl 1-octadec-9-enyl-5-oxopyrrolidine-3-carboxylate
CID 16683430
propan-2-yl 1-butyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-ethyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-heptyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-hexyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 5-oxo-1-pentylpyrrolidine-3-carboxylate;propan-2-yl 5-oxo-1-propylpyrrolidine-3-carboxylate
CID 158141937
methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate
CID 168694101

Frequently Asked Questions

What is the IUPAC name of octyl 1-octyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of octyl 1-octyl-5-oxopyrrolidine-3-carboxylate (CID 59359662) is octyl 1-octyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for octyl 1-octyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for octyl 1-octyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCOC(=O)C1CC(=O)N(CCCCCCCC)C1.
What is the InChIKey of octyl 1-octyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PKKSZBLZRRMPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-5-7-9-11-13-15-22-18-19(17-20(22)23)21(24)25-16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3.
What are the key properties of octyl 1-octyl-5-oxopyrrolidine-3-carboxylate?
octyl 1-octyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 5.10, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-octyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 59359662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).