tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C30H31F2NO3 — CID 130381396

IUPACtert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C/c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)COC1(C)C
InChIInChI=1S/C30H31F2NO3/c1-29(2,3)36-28(34)33-27(19-35-30(33,4)5)15-6-20-16-23(21-7-11-25(31)12-8-21)18-24(17-20)22-9-13-26(32)14-10-22/h6-18,27H,19H2,1-5H3/b15-6+/t27-/m1/s1
InChIKeyJCEMORPJCUUVNN-GFUFCRMCSA-N
MW491.58 g/mol
LogP7.68
Rot. Bonds4

About tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 130381396) has the molecular formula C30H31F2NO3 and a molecular weight of 491.58 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID130381396
Molecular FormulaC30H31F2NO3
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Nametert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C/c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)COC1(C)C
InChIInChI=1S/C30H31F2NO3/c1-29(2,3)36-28(34)33-27(19-35-30(33,4)5)15-6-20-16-23(21-7-11-25(31)12-8-21)18-24(17-20)22-9-13-26(32)14-10-22/h6-18,27H,19H2,1-5H3/b15-6+/t27-/m1/s1
InChIKeyJCEMORPJCUUVNN-GFUFCRMCSA-N
XLogP7.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87546265
(4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 137499204
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
CID 58879223
CID 58879223
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
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 (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 130381396) is tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](/C=C/c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JCEMORPJCUUVNN-GFUFCRMCSA-N. The full InChI is InChI=1S/C30H31F2NO3/c1-29(2,3)36-28(34)33-27(19-35-30(33,4)5)15-6-20-16-23(21-7-11-25(31)12-8-21)18-24(17-20)22-9-13-26(32)14-10-22/h6-18,27H,19H2,1-5H3/b15-6+/t27-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 491.58 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 130381396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).