(3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one

C16H18F3NO2 — CID 156788011

IUPAC(3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one
SMILESC[C@H](CC(F)(F)F)C(=O)[C@@H]1C(=O)NCC1Cc1ccccc1
InChIInChI=1S/C16H18F3NO2/c1-10(8-16(17,18)19)14(21)13-12(9-20-15(13)22)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,20,22)/t10-,12?,13-/m1/s1
InChIKeyVIKDBLCGQHFSOX-SJMSNRFBSA-N
MW313.32 g/mol
LogP2.75
Rot. Bonds5

About (3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one

(3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one (PubChem CID 156788011) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one
PubChem CID156788011
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one
SMILESC[C@H](CC(F)(F)F)C(=O)[C@@H]1C(=O)NCC1Cc1ccccc1
InChIInChI=1S/C16H18F3NO2/c1-10(8-16(17,18)19)14(21)13-12(9-20-15(13)22)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,20,22)/t10-,12?,13-/m1/s1
InChIKeyVIKDBLCGQHFSOX-SJMSNRFBSA-N
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one
CID 156788005
(3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one
CID 156771960
(4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one
CID 141443345
4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one
CID 141260225
2-[(3S,4S)-4-benzyl-2-oxopyrrolidin-3-yl]acetamide
CID 132539583
3-benzyl-4-ethylpyrrolidin-2-one;ethane
CID 142181453
(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102171467
1-(2-benzylcyclobutyl)-2-methylpropan-1-one
CID 123708606
2-[(3R,4R)-4-benzyl-5-oxopyrrolidin-3-yl]-2-oxo-N-propan-2-yloxyacetamide
CID 154608643
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
(3R,4S)-4-(hydroxymethyl)-3-phenylpyrrolidin-2-one
CID 138523438
3-amino-5-benzyl-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 123559895

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one?
The IUPAC name of (3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one (CID 156788011) is (3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one is C[C@H](CC(F)(F)F)C(=O)[C@@H]1C(=O)NCC1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one?
The InChIKey is VIKDBLCGQHFSOX-SJMSNRFBSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-10(8-16(17,18)19)14(21)13-12(9-20-15(13)22)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,20,22)/t10-,12?,13-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one?
(3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one has a molecular weight of 313.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one is sourced from PubChem (CID 156788011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).