tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate

C21H24F3NO5 — CID 162591196

IUPACtert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCC(F)(F)F)C(=O)N1C(=O)OC/C1=C\c1ccccc1
InChIInChI=1S/C21H24F3NO5/c1-20(2,3)30-17(26)12-15(9-10-21(22,23)24)18(27)25-16(13-29-19(25)28)11-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12-13H2,1-3H3/b16-11+/t15-/m1/s1
InChIKeyYEKIOUKVAZZDKF-YLQKULKDSA-N
MW427.42 g/mol
LogP4.70
Rot. Bonds6

About tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate

tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate (PubChem CID 162591196) has the molecular formula C21H24F3NO5 and a molecular weight of 427.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate
PubChem CID162591196
Molecular FormulaC21H24F3NO5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Nametert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCC(F)(F)F)C(=O)N1C(=O)OC/C1=C\c1ccccc1
InChIInChI=1S/C21H24F3NO5/c1-20(2,3)30-17(26)12-15(9-10-21(22,23)24)18(27)25-16(13-29-19(25)28)11-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12-13H2,1-3H3/b16-11+/t15-/m1/s1
InChIKeyYEKIOUKVAZZDKF-YLQKULKDSA-N
XLogP4.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
CID 126691126
tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293
tert-butyl (3R)-3-benzyl-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
CID 14213076
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate
CID 142413075
acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 144592684
tert-butyl 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-4,4-dimethylpentanoate
CID 20802578
tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid
CID 161389702
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
tert-butyl 4,5-dimethyl-3-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)hexanoate
CID 21358821
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
CID 59061299

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate?
The IUPAC name of tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate (CID 162591196) is tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate?
The canonical SMILES for tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate is CC(C)(C)OC(=O)C[C@@H](CCC(F)(F)F)C(=O)N1C(=O)OC/C1=C\c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate?
The InChIKey is YEKIOUKVAZZDKF-YLQKULKDSA-N. The full InChI is InChI=1S/C21H24F3NO5/c1-20(2,3)30-17(26)12-15(9-10-21(22,23)24)18(27)25-16(13-29-19(25)28)11-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12-13H2,1-3H3/b16-11+/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate?
tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate has a molecular weight of 427.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate is sourced from PubChem (CID 162591196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).