ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate

C18H24F3NO3S — CID 140925016

IUPACethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C[C@@H](C/C(=N/[S@@](=O)C(C)(C)C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H24F3NO3S/c1-5-25-16(23)12-14(18(19,20)21)11-15(13-9-7-6-8-10-13)22-26(24)17(2,3)4/h6-10,14H,5,11-12H2,1-4H3/b22-15-/t14-,26+/m1/s1
InChIKeyVVPMYZVDWIKMKG-MVYJOPKVSA-N
MW391.46 g/mol
LogP4.46
Rot. Bonds7

About ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate

ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate (PubChem CID 140925016) has the molecular formula C18H24F3NO3S and a molecular weight of 391.46 g/mol. Its IUPAC name is ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate
PubChem CID140925016
Molecular FormulaC18H24F3NO3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Nameethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C[C@@H](C/C(=N/[S@@](=O)C(C)(C)C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H24F3NO3S/c1-5-25-16(23)12-14(18(19,20)21)11-15(13-9-7-6-8-10-13)22-26(24)17(2,3)4/h6-10,14H,5,11-12H2,1-4H3/b22-15-/t14-,26+/m1/s1
InChIKeyVVPMYZVDWIKMKG-MVYJOPKVSA-N
XLogP4.46
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide
CID 135077221
ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate
CID 71662115
ethyl 5-[(S)-tert-butylsulfinyl]imino-2-cyano-5-(4-fluorophenyl)pentanoate
CID 163478193
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate
CID 58353383
diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
CID 168863829
ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate
CID 76779928
(S)-N-(2,2-dimethyl-1-phenylpropylidene)-2-methylpropane-2-sulfinamide
CID 123778184
ethyl 3-(trifluoromethyl)heptanoate
CID 19890429
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
CID 135077950
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate (CID 140925016) is ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate is CCOC(=O)C[C@@H](C/C(=N/[S@@](=O)C(C)(C)C)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate?
The InChIKey is VVPMYZVDWIKMKG-MVYJOPKVSA-N. The full InChI is InChI=1S/C18H24F3NO3S/c1-5-25-16(23)12-14(18(19,20)21)11-15(13-9-7-6-8-10-13)22-26(24)17(2,3)4/h6-10,14H,5,11-12H2,1-4H3/b22-15-/t14-,26+/m1/s1.
What are the key properties of ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate?
ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate has a molecular weight of 391.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 140925016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).