(5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C14H13F3N2O — CID 159859184

IUPAC(5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1ccc(N2C(=O)CC[C@@H]2CC)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O/c1-3-9-5-7-13(20)19(9)10-4-6-12(18-2)11(8-10)14(15,16)17/h4,6,8-9H,3,5,7H2,1H3/t9-/m0/s1
InChIKeySFDLKVVPUNCDMP-VIFPVBQESA-N
MW282.27 g/mol
LogP4.16
Rot. Bonds2

About (5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

(5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 159859184) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is (5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID159859184
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name(5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1ccc(N2C(=O)CC[C@@H]2CC)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O/c1-3-9-5-7-13(20)19(9)10-4-6-12(18-2)11(8-10)14(15,16)17/h4,6,8-9H,3,5,7H2,1H3/t9-/m0/s1
InChIKeySFDLKVVPUNCDMP-VIFPVBQESA-N
XLogP4.16
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1-phenylpyrrolidin-2-one
CID 14142559
4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134350608
3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 59296554
2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 59799953
(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol
CID 58033202
(1S)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol;(1R)-2,2,2-trifluoro-1-[(2R)-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol
CID 158159380
1-(3,4-difluorophenyl)-5-(2-methylpropyl)pyrrolidin-2-one
CID 90898772
1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296542
dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontaynenitrile;4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 160774965
1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one
CID 90988204
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 59296587
(2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
CID 123266299

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 159859184) is (5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one is [C-]#[N+]c1ccc(N2C(=O)CC[C@@H]2CC)cc1C(F)(F)F.
What is the InChIKey of (5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is SFDLKVVPUNCDMP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-3-9-5-7-13(20)19(9)10-4-6-12(18-2)11(8-10)14(15,16)17/h4,6,8-9H,3,5,7H2,1H3/t9-/m0/s1.
What are the key properties of (5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 282.27 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 159859184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).