(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one

C12H19F2NO2 — CID 141427029

IUPAC(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
SMILESCCCCC[C@@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1
InChIInChI=1S/C12H19F2NO2/c1-2-3-4-5-10(16)7-6-9-8-12(13,14)11(17)15-9/h6-7,9-10,16H,2-5,8H2,1H3,(H,15,17)/b7-6+/t9-,10+/m0/s1
InChIKeyCMHIHKOEGDWOAA-LOSXEJPUSA-N
MW247.28 g/mol
LogP2.01
Rot. Bonds6

About (5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one

(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one (PubChem CID 141427029) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is (5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
PubChem CID141427029
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
SMILESCCCCC[C@@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1
InChIInChI=1S/C12H19F2NO2/c1-2-3-4-5-10(16)7-6-9-8-12(13,14)11(17)15-9/h6-7,9-10,16H,2-5,8H2,1H3,(H,15,17)/b7-6+/t9-,10+/m0/s1
InChIKeyCMHIHKOEGDWOAA-LOSXEJPUSA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one?
The IUPAC name of (5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one (CID 141427029) is (5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one is CCCCC[C@@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1.
What is the InChIKey of (5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one?
The InChIKey is CMHIHKOEGDWOAA-LOSXEJPUSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-2-3-4-5-10(16)7-6-9-8-12(13,14)11(17)15-9/h6-7,9-10,16H,2-5,8H2,1H3,(H,15,17)/b7-6+/t9-,10+/m0/s1.
What are the key properties of (5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one?
(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one has a molecular weight of 247.28 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 141427029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).