(3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one

C14H17F2NO2S — CID 97054643

IUPAC(3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one
SMILESCCOCCS[C@@H]1CCN(c2c(F)cccc2F)C1=O
InChIInChI=1S/C14H17F2NO2S/c1-2-19-8-9-20-12-6-7-17(14(12)18)13-10(15)4-3-5-11(13)16/h3-5,12H,2,6-9H2,1H3/t12-/m1/s1
InChIKeySLCJUFOVWQAILR-GFCCVEGCSA-N
MW301.36 g/mol
LogP2.84
Rot. Bonds6

About (3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one

(3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one (PubChem CID 97054643) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is (3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one
PubChem CID97054643
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name(3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one
SMILESCCOCCS[C@@H]1CCN(c2c(F)cccc2F)C1=O
InChIInChI=1S/C14H17F2NO2S/c1-2-19-8-9-20-12-6-7-17(14(12)18)13-10(15)4-3-5-11(13)16/h3-5,12H,2,6-9H2,1H3/t12-/m1/s1
InChIKeySLCJUFOVWQAILR-GFCCVEGCSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one?
The IUPAC name of (3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one (CID 97054643) is (3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one is CCOCCS[C@@H]1CCN(c2c(F)cccc2F)C1=O.
What is the InChIKey of (3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one?
The InChIKey is SLCJUFOVWQAILR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c1-2-19-8-9-20-12-6-7-17(14(12)18)13-10(15)4-3-5-11(13)16/h3-5,12H,2,6-9H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one?
(3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one has a molecular weight of 301.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,6-difluorophenyl)-3-(2-ethoxyethylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 97054643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).