tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H24FNO3 — CID 87546265

IUPACtert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(/C=C/c2ccc(F)cc2)COC1(C)C
InChIInChI=1S/C18H24FNO3/c1-17(2,3)23-16(21)20-15(12-22-18(20,4)5)11-8-13-6-9-14(19)10-7-13/h6-11,15H,12H2,1-5H3/b11-8+
InChIKeyXOMALJZTIWXJDB-DHZHZOJOSA-N
MW321.39 g/mol
LogP4.21
Rot. Bonds2

About tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 87546265) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID87546265
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Nametert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(/C=C/c2ccc(F)cc2)COC1(C)C
InChIInChI=1S/C18H24FNO3/c1-17(2,3)23-16(21)20-15(12-22-18(20,4)5)11-8-13-6-9-14(19)10-7-13/h6-11,15H,12H2,1-5H3/b11-8+
InChIKeyXOMALJZTIWXJDB-DHZHZOJOSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130381396
tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68714273
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
(E)-3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]prop-2-enoic acid
CID 71040825
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983
tert-butyl 4-[2-(2-amino-1,3-thiazol-5-yl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175450414
tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxo-3-pyrrol-1-ylprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 11438596
tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 72816401
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
(4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 137499204
CID 58879223
CID 58879223
tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 638993

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 87546265) is tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(/C=C/c2ccc(F)cc2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XOMALJZTIWXJDB-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-17(2,3)23-16(21)20-15(12-22-18(20,4)5)11-8-13-6-9-14(19)10-7-13/h6-11,15H,12H2,1-5H3/b11-8+.
What are the key properties of tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 321.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 87546265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).