tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H21BrN2O4 — CID 24828330

IUPACtert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H]2CC(Br)=NO2)COC1(C)C
InChIInChI=1S/C13H21BrN2O4/c1-12(2,3)19-11(17)16-8(7-18-13(16,4)5)9-6-10(14)15-20-9/h8-9H,6-7H2,1-5H3/t8-,9-/m1/s1
InChIKeyFYORQHOQPZBLLJ-RKDXNWHRSA-N
MW349.23 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 24828330) has the molecular formula C13H21BrN2O4 and a molecular weight of 349.23 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID24828330
Molecular FormulaC13H21BrN2O4
Molecular Weight349.23 g/mol
Exact Mass348.07
IUPAC Nametert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H]2CC(Br)=NO2)COC1(C)C
InChIInChI=1S/C13H21BrN2O4/c1-12(2,3)19-11(17)16-8(7-18-13(16,4)5)9-6-10(14)15-20-9/h8-9H,6-7H2,1-5H3/t8-,9-/m1/s1
InChIKeyFYORQHOQPZBLLJ-RKDXNWHRSA-N
XLogP2.86
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 24828330) is tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@H]2CC(Br)=NO2)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FYORQHOQPZBLLJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H21BrN2O4/c1-12(2,3)19-11(17)16-8(7-18-13(16,4)5)9-6-10(14)15-20-9/h8-9H,6-7H2,1-5H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 349.23 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 24828330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).