tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H19BrF3NO3 — CID 139264118

IUPACtert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C(\Br)C(F)(F)F)COC1(C)C
InChIInChI=1S/C13H19BrF3NO3/c1-11(2,3)21-10(19)18-8(7-20-12(18,4)5)6-9(14)13(15,16)17/h6,8H,7H2,1-5H3/b9-6-/t8-/m1/s1
InChIKeyKYXGISQICHPPKN-WSQKDGNHSA-N
MW374.20 g/mol
LogP4.20
Rot. Bonds1

About tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 139264118) has the molecular formula C13H19BrF3NO3 and a molecular weight of 374.20 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID139264118
Molecular FormulaC13H19BrF3NO3
Molecular Weight374.20 g/mol
Exact Mass373.05
IUPAC Nametert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C(\Br)C(F)(F)F)COC1(C)C
InChIInChI=1S/C13H19BrF3NO3/c1-11(2,3)21-10(19)18-8(7-20-12(18,4)5)6-9(14)13(15,16)17/h6,8H,7H2,1-5H3/b9-6-/t8-/m1/s1
InChIKeyKYXGISQICHPPKN-WSQKDGNHSA-N
XLogP4.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

1,1-Dimethylethyl (4R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-3-oxazolidinecarboxylate
CID 11731777
tert-butyl (4R)-4-[(E)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139264117
tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 638993
(4S)-4-[2-(Trifluoromethyl)-3,3,3-trifluoro-1-propenyl]-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester
CID 11360475
tert-butyl (4R)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101577591
tert-butyl (4R)-4-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 141555662
tert-Butyl (S)-4-(2,2-difluorovinyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 154682267
Tert-butyl 4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169693258
(S)-4-(2,2-dibromo-vinyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 14756526
1,1-Dimethylethyl (4S)-2,2-dimethyl-4-(1Z)-1-propen-1-yl-3-oxazolidinecarboxylate
CID 11107506
tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11141669
tert-butyl (4R)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 44463663

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 139264118) is tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](/C=C(\Br)C(F)(F)F)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KYXGISQICHPPKN-WSQKDGNHSA-N. The full InChI is InChI=1S/C13H19BrF3NO3/c1-11(2,3)21-10(19)18-8(7-20-12(18,4)5)6-9(14)13(15,16)17/h6,8H,7H2,1-5H3/b9-6-/t8-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 374.20 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139264118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).