tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H21BrFNO3 — CID 138552116

IUPACtert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(F)c(Br)c2)COC1(C)C
InChIInChI=1S/C16H21BrFNO3/c1-15(2,3)22-14(20)19-13(9-21-16(19,4)5)10-6-7-12(18)11(17)8-10/h6-8,13H,9H2,1-5H3/t13-/m1/s1
InChIKeyPOUPMJHWKMPUKF-CYBMUJFWSA-N
MW374.25 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 138552116) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID138552116
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Nametert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(F)c(Br)c2)COC1(C)C
InChIInChI=1S/C16H21BrFNO3/c1-15(2,3)22-14(20)19-13(9-21-16(19,4)5)10-6-7-12(18)11(17)8-10/h6-8,13H,9H2,1-5H3/t13-/m1/s1
InChIKeyPOUPMJHWKMPUKF-CYBMUJFWSA-N
XLogP4.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4S)-4-(4-chloro-3-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552439
tert-butyl (4R)-4-(4-bromophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 164875432
tert-butyl 4-(3-fluoro-4-hydrazinylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142558784
tert-butyl (4S)-4-(4-hydroxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130408299
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
CID 67151557
tert-butyl (4S)-4-(4-iodophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151646
tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175019811
tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175020070
tert-butyl (4R)-2,2-dimethyl-4-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 164875447
4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544893
tert-butyl (4R)-2,2-dimethyl-4-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazolidine-3-carboxylate
CID 10427737
2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 11954900

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 138552116) is tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](c2ccc(F)c(Br)c2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is POUPMJHWKMPUKF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-15(2,3)22-14(20)19-13(9-21-16(19,4)5)10-6-7-12(18)11(17)8-10/h6-8,13H,9H2,1-5H3/t13-/m1/s1.
What are the key properties of tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 374.25 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 138552116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).