(4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C17H21F3N2O — CID 42245610

IUPAC(4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESC/C=C(\C)CN[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O/c1-3-12(2)9-21-14-8-16(23)22(11-14)10-13-6-4-5-7-15(13)17(18,19)20/h3-7,14,21H,8-11H2,1-2H3/b12-3+/t14-/m1/s1
InChIKeyKBBGUJCRKSHFIZ-PTJFDQCRSA-N
MW326.36 g/mol
LogP3.36
Rot. Bonds5

About (4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

(4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 42245610) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is (4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID42245610
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name(4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESC/C=C(\C)CN[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O/c1-3-12(2)9-21-14-8-16(23)22(11-14)10-13-6-4-5-7-15(13)17(18,19)20/h3-7,14,21H,8-11H2,1-2H3/b12-3+/t14-/m1/s1
InChIKeyKBBGUJCRKSHFIZ-PTJFDQCRSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 42095587
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 56913627
1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 45238724
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propane-1-sulfonamide
CID 45201917
1-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-3-propylurea
CID 42567517
3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide
CID 42511312
4-[(1-methylimidazol-2-yl)methylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 45181871
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 166031134
methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate
CID 42304554
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]prop-2-ene-1-sulfonamide
CID 45225592
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 56908965
methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate
CID 99785020

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 42245610) is (4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is C/C=C(\C)CN[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of (4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is KBBGUJCRKSHFIZ-PTJFDQCRSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-3-12(2)9-21-14-8-16(23)22(11-14)10-13-6-4-5-7-15(13)17(18,19)20/h3-7,14,21H,8-11H2,1-2H3/b12-3+/t14-/m1/s1.
What are the key properties of (4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
(4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 326.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 42245610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).