1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one

C19H28FNO2 — CID 3077972

IUPAC1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one
SMILESCCCCCCCCOC1CCC(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C19H28FNO2/c1-2-3-4-5-6-7-13-23-19-12-11-18(22)21(19)15-16-9-8-10-17(20)14-16/h8-10,14,19H,2-7,11-13,15H2,1H3
InChIKeyZADKFGOJMSMICU-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.65
Rot. Bonds10

About 1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one

1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one (PubChem CID 3077972) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one
PubChem CID3077972
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one
SMILESCCCCCCCCOC1CCC(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C19H28FNO2/c1-2-3-4-5-6-7-13-23-19-12-11-18(22)21(19)15-16-9-8-10-17(20)14-16/h8-10,14,19H,2-7,11-13,15H2,1H3
InChIKeyZADKFGOJMSMICU-UHFFFAOYSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.65
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-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one (CID 3077972) is 1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one is CCCCCCCCOC1CCC(=O)N1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one?
The InChIKey is ZADKFGOJMSMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-2-3-4-5-6-7-13-23-19-12-11-18(22)21(19)15-16-9-8-10-17(20)14-16/h8-10,14,19H,2-7,11-13,15H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one?
1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one has a molecular weight of 321.44 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-octoxypyrrolidin-2-one is sourced from PubChem (CID 3077972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).