(5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole

C14H18BrNO — CID 58681067

IUPAC(5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole
SMILESCC(C)(C)C[C@H]1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C14H18BrNO/c1-14(2,3)9-12-8-13(16-17-12)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyUNTKPYALNLAHMZ-GFCCVEGCSA-N
MW296.21 g/mol
LogP4.38
Rot. Bonds2

About (5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole

(5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole (PubChem CID 58681067) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole
PubChem CID58681067
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name(5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole
SMILESCC(C)(C)C[C@H]1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C14H18BrNO/c1-14(2,3)9-12-8-13(16-17-12)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyUNTKPYALNLAHMZ-GFCCVEGCSA-N
XLogP4.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole (CID 58681067) is (5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole is CC(C)(C)C[C@H]1CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of (5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is UNTKPYALNLAHMZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-14(2,3)9-12-8-13(16-17-12)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1.
What are the key properties of (5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole?
(5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 296.21 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-bromophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58681067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).