tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C19H28BrNO3 — CID 67151671

IUPACtert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCc1ccc(Br)cc1
InChIInChI=1S/C19H28BrNO3/c1-13-16(12-9-14-7-10-15(20)11-8-14)21(19(5,6)23-13)17(22)24-18(2,3)4/h7-8,10-11,13,16H,9,12H2,1-6H3/t13-,16-/m0/s1
InChIKeyBFAKZPTYLPPWDY-BBRMVZONSA-N
MW398.34 g/mol
LogP5.14
Rot. Bonds3

About tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67151671) has the molecular formula C19H28BrNO3 and a molecular weight of 398.34 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67151671
Molecular FormulaC19H28BrNO3
Molecular Weight398.34 g/mol
Exact Mass397.13
IUPAC Nametert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCc1ccc(Br)cc1
InChIInChI=1S/C19H28BrNO3/c1-13-16(12-9-14-7-10-15(20)11-8-14)21(19(5,6)23-13)17(22)24-18(2,3)4/h7-8,10-11,13,16H,9,12H2,1-6H3/t13-,16-/m0/s1
InChIKeyBFAKZPTYLPPWDY-BBRMVZONSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4S,5S)-4-[2-[4-(benzhydrylideneamino)phenyl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 86653294
tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 97022565
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 156678841
1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)
CID 58256421
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 96538264
tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 111466046
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl (4R)-4-(4-bromophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 164875432
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R,5R)-4-[(cyclopropylcarbamoylamino)methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772282
tert-butyl (4S,5R)-4-[(cyclopropylcarbamoylamino)methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772280

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 67151671) is tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCc1ccc(Br)cc1.
What is the InChIKey of tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BFAKZPTYLPPWDY-BBRMVZONSA-N. The full InChI is InChI=1S/C19H28BrNO3/c1-13-16(12-9-14-7-10-15(20)11-8-14)21(19(5,6)23-13)17(22)24-18(2,3)4/h7-8,10-11,13,16H,9,12H2,1-6H3/t13-,16-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 398.34 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67151671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).