(3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one

C8H8F3NO2 — CID 170326630

IUPAC(3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one
SMILESC#C[C@]1(O)C[C@@H](C(F)(F)F)N(C)C1=O
InChIInChI=1S/C8H8F3NO2/c1-3-7(14)4-5(8(9,10)11)12(2)6(7)13/h1,5,14H,4H2,2H3/t5-,7-/m0/s1
InChIKeyCDZCZZMGMXJXAD-FSPLSTOPSA-N
MW207.15 g/mol
LogP0.14
Rot. Bonds

About (3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one

(3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 170326630) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is (3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one
PubChem CID170326630
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name(3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one
SMILESC#C[C@]1(O)C[C@@H](C(F)(F)F)N(C)C1=O
InChIInChI=1S/C8H8F3NO2/c1-3-7(14)4-5(8(9,10)11)12(2)6(7)13/h1,5,14H,4H2,2H3/t5-,7-/m0/s1
InChIKeyCDZCZZMGMXJXAD-FSPLSTOPSA-N
XLogP0.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one (CID 170326630) is (3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one is C#C[C@]1(O)C[C@@H](C(F)(F)F)N(C)C1=O.
What is the InChIKey of (3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is CDZCZZMGMXJXAD-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H8F3NO2/c1-3-7(14)4-5(8(9,10)11)12(2)6(7)13/h1,5,14H,4H2,2H3/t5-,7-/m0/s1.
What are the key properties of (3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one?
(3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 207.15 g/mol, XLogP of 0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 170326630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).