tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H23BrFNO3 — CID 58631058

IUPACtert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(Br)cc2)OC1(C)C
InChIInChI=1S/C17H23BrFNO3/c1-16(2,3)23-15(21)20-13(10-19)14(22-17(20,4)5)11-6-8-12(18)9-7-11/h6-9,13-14H,10H2,1-5H3/t13-,14-/m1/s1
InChIKeyZLXAMIRTVRFAGQ-ZIAGYGMSSA-N
MW388.28 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 58631058) has the molecular formula C17H23BrFNO3 and a molecular weight of 388.28 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID58631058
Molecular FormulaC17H23BrFNO3
Molecular Weight388.28 g/mol
Exact Mass387.08
IUPAC Nametert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(Br)cc2)OC1(C)C
InChIInChI=1S/C17H23BrFNO3/c1-16(2,3)23-15(21)20-13(10-19)14(22-17(20,4)5)11-6-8-12(18)9-7-11/h6-9,13-14H,10H2,1-5H3/t13-,14-/m1/s1
InChIKeyZLXAMIRTVRFAGQ-ZIAGYGMSSA-N
XLogP4.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Ephedroxane
CID 161171
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 177727
Tert-butyl 2-(4-bromophenyl)morpholine-4-carboxylate
CID 58097878
5-(4-Bromophenyl)-1,3-oxazolidin-2-one
CID 59515478
3-Hexyl-5-phenyl-1,3-oxazolidin-2-one
CID 45113361
tert-butyl 2-(3-Bromophenyl)morpholine-4-carboxylate
CID 129319546
(4S)-2-(4-Bromophenyl)-4-(1-methylethyl)-3-(1-oxopentyl)-5-oxazolidinone
CID 139597686
tert-butyl 6-bromo-3H-spiro[2-benzofuran-1,3'-pyrrolidine]-1'-carboxylate
CID 155937821
(4S,5R)-3-(2-fluoroacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 125475916
benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate
CID 134861872
3-Butyl-5-phenyl-1,3-oxazolidin-2-one
CID 13515999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 58631058) is tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(Br)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZLXAMIRTVRFAGQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23BrFNO3/c1-16(2,3)23-15(21)20-13(10-19)14(22-17(20,4)5)11-6-8-12(18)9-7-11/h6-9,13-14H,10H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 388.28 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58631058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).