(2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine

C13H18BrNO — CID 23659845

IUPAC(2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine
SMILESCC(C)(C)[C@H]1CO[C@@H](c2cccc(Br)c2)N1
InChIInChI=1S/C13H18BrNO/c1-13(2,3)11-8-16-12(15-11)9-5-4-6-10(14)7-9/h4-7,11-12,15H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyAMROTLHKLSAOTR-NEPJUHHUSA-N
MW284.20 g/mol
LogP3.48
Rot. Bonds1

About (2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine

(2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine (PubChem CID 23659845) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine.

Molecular Properties

Compound Name(2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine
PubChem CID23659845
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine
SMILESCC(C)(C)[C@H]1CO[C@@H](c2cccc(Br)c2)N1
InChIInChI=1S/C13H18BrNO/c1-13(2,3)11-8-16-12(15-11)9-5-4-6-10(14)7-9/h4-7,11-12,15H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyAMROTLHKLSAOTR-NEPJUHHUSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine?
The IUPAC name of (2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine (CID 23659845) is (2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine.
What is the SMILES notation for (2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine?
The canonical SMILES for (2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine is CC(C)(C)[C@H]1CO[C@@H](c2cccc(Br)c2)N1.
What is the InChIKey of (2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine?
The InChIKey is AMROTLHKLSAOTR-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-13(2,3)11-8-16-12(15-11)9-5-4-6-10(14)7-9/h4-7,11-12,15H,8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine?
(2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine has a molecular weight of 284.20 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3-bromophenyl)-4-tert-butyl-1,3-oxazolidine is sourced from PubChem (CID 23659845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).