tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H30F3NO5 — CID 86673933

IUPACtert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)/C=C/C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30F3NO5/c1-21(2,3)32-20(29)27-18(14-31-22(27,4)5)17(8-7-9-19(28)30-6)15-10-12-16(13-11-15)23(24,25)26/h7,9-13,17-18H,8,14H2,1-6H3/b9-7+/t17-,18+/m0/s1
InChIKeyZHEBCWHNPUZIOO-XJMNNFRSSA-N
MW457.49 g/mol
LogP5.28
Rot. Bonds5

About tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 86673933) has the molecular formula C23H30F3NO5 and a molecular weight of 457.49 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID86673933
Molecular FormulaC23H30F3NO5
Molecular Weight457.49 g/mol
Exact Mass457.21
IUPAC Nametert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)/C=C/C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30F3NO5/c1-21(2,3)32-20(29)27-18(14-31-22(27,4)5)17(8-7-9-19(28)30-6)15-10-12-16(13-11-15)23(24,25)26/h7,9-13,17-18H,8,14H2,1-6H3/b9-7+/t17-,18+/m0/s1
InChIKeyZHEBCWHNPUZIOO-XJMNNFRSSA-N
XLogP5.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-4-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10851696
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11397087
tert-butyl (4R)-2,2-dimethyl-4-[1-(methylamino)-3-oxopropyl]-1,3-oxazolidine-3-carboxylate
CID 88860361
tert-butyl (4R)-4-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11392503
tert-butyl 4-(4-methoxy-4-oxobutan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14523069
tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102246928
tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate
CID 91407034
tert-butyl (4S)-4-[(Z,1R)-4-hydroxy-1-phenylmethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 54752640
tert-butyl 4-[(1S)-4-amino-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91363979
[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-trifluoroboranuide
CID 135003670
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 86673933) is tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)/C=C/C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZHEBCWHNPUZIOO-XJMNNFRSSA-N. The full InChI is InChI=1S/C23H30F3NO5/c1-21(2,3)32-20(29)27-18(14-31-22(27,4)5)17(8-7-9-19(28)30-6)15-10-12-16(13-11-15)23(24,25)26/h7,9-13,17-18H,8,14H2,1-6H3/b9-7+/t17-,18+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 86673933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).