1-octanoylpyrrolidin-2-one

C12H21NO2 — CID 10560451

IUPAC1-octanoylpyrrolidin-2-one
SMILESCCCCCCCC(=O)N1CCCC1=O
InChIInChI=1S/C12H21NO2/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(13)15/h2-10H2,1H3
InChIKeyCRWPSVYQTNMIPY-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.50
Rot. Bonds6

About 1-octanoylpyrrolidin-2-one

1-octanoylpyrrolidin-2-one (PubChem CID 10560451) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-octanoylpyrrolidin-2-one.

Molecular Properties

Compound Name1-octanoylpyrrolidin-2-one
PubChem CID10560451
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-octanoylpyrrolidin-2-one
SMILESCCCCCCCC(=O)N1CCCC1=O
InChIInChI=1S/C12H21NO2/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(13)15/h2-10H2,1H3
InChIKeyCRWPSVYQTNMIPY-UHFFFAOYSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octanoylpyrrolidin-2-one?
The IUPAC name of 1-octanoylpyrrolidin-2-one (CID 10560451) is 1-octanoylpyrrolidin-2-one.
What is the SMILES notation for 1-octanoylpyrrolidin-2-one?
The canonical SMILES for 1-octanoylpyrrolidin-2-one is CCCCCCCC(=O)N1CCCC1=O.
What is the InChIKey of 1-octanoylpyrrolidin-2-one?
The InChIKey is CRWPSVYQTNMIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(13)15/h2-10H2,1H3.
What are the key properties of 1-octanoylpyrrolidin-2-one?
1-octanoylpyrrolidin-2-one has a molecular weight of 211.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octanoylpyrrolidin-2-one is sourced from PubChem (CID 10560451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).