2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile

C17H18BrN3O3 — CID 1177321

IUPAC2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
SMILESC[C@H]1CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C[C@H](C)O1
InChIInChI=1S/C17H18BrN3O3/c1-11-8-21(9-12(2)23-11)17-15(7-19)20-16(24-17)10-22-14-5-3-13(18)4-6-14/h3-6,11-12H,8-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyYHRSDVQAPUNFPY-RYUDHWBXSA-N
MW392.25 g/mol
LogP3.50
Rot. Bonds4

About 2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile

2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 1177321) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
PubChem CID1177321
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
SMILESC[C@H]1CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C[C@H](C)O1
InChIInChI=1S/C17H18BrN3O3/c1-11-8-21(9-12(2)23-11)17-15(7-19)20-16(24-17)10-22-14-5-3-13(18)4-6-14/h3-6,11-12H,8-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyYHRSDVQAPUNFPY-RYUDHWBXSA-N
XLogP3.50
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile (CID 1177321) is 2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile is C[C@H]1CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C[C@H](C)O1.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is YHRSDVQAPUNFPY-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11-8-21(9-12(2)23-11)17-15(7-19)20-16(24-17)10-22-14-5-3-13(18)4-6-14/h3-6,11-12H,8-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile?
2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 392.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 1177321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).