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

C13H21BrFNO3 — CID 638993

IUPACtert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C(\F)CBr)COC1(C)C
InChIInChI=1S/C13H21BrFNO3/c1-12(2,3)19-11(17)16-10(6-9(15)7-14)8-18-13(16,4)5/h6,10H,7-8H2,1-5H3/b9-6-/t10-/m1/s1
InChIKeyLVURESXRRRTUEM-ABRRARGCSA-N
MW338.22 g/mol
LogP3.61
Rot. Bonds2

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

tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 638993) has the molecular formula C13H21BrFNO3 and a molecular weight of 338.22 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID638993
Molecular FormulaC13H21BrFNO3
Molecular Weight338.22 g/mol
Exact Mass337.07
IUPAC Nametert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C(\F)CBr)COC1(C)C
InChIInChI=1S/C13H21BrFNO3/c1-12(2,3)19-11(17)16-10(6-9(15)7-14)8-18-13(16,4)5/h6,10H,7-8H2,1-5H3/b9-6-/t10-/m1/s1
InChIKeyLVURESXRRRTUEM-ABRRARGCSA-N
XLogP3.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl (4S)-4-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91132840
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-(5-bromo-2-methylpent-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67918992
tert-butyl (4R)-4-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15344419
tert-butyl (4S)-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91092625
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 13008788
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983
tert-butyl (4R)-4-[(Z)-5-ethoxy-2,3,3-trifluoro-5-oxopent-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10786072
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
CID 58879223
CID 58879223
tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70331613

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 638993) is tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](/C=C(\F)CBr)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LVURESXRRRTUEM-ABRRARGCSA-N. The full InChI is InChI=1S/C13H21BrFNO3/c1-12(2,3)19-11(17)16-10(6-9(15)7-14)8-18-13(16,4)5/h6,10H,7-8H2,1-5H3/b9-6-/t10-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 338.22 g/mol, XLogP of 3.61, 2 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)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 638993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).