(5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C13H16BrNO3 — CID 51641472

IUPAC(5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc(Br)ccc2O)C[C@H](C)O1
InChIInChI=1S/C13H16BrNO3/c1-8-6-15(7-9(2)18-8)13(17)11-5-10(14)3-4-12(11)16/h3-5,8-9,16H,6-7H2,1-2H3/t8-,9+
InChIKeyQLWDYULVUGKLEK-DTORHVGOSA-N
MW314.18 g/mol
LogP2.40
Rot. Bonds1

About (5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

(5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 51641472) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID51641472
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc(Br)ccc2O)C[C@H](C)O1
InChIInChI=1S/C13H16BrNO3/c1-8-6-15(7-9(2)18-8)13(17)11-5-10(14)3-4-12(11)16/h3-5,8-9,16H,6-7H2,1-2H3/t8-,9+
InChIKeyQLWDYULVUGKLEK-DTORHVGOSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 51641472) is (5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2cc(Br)ccc2O)C[C@H](C)O1.
What is the InChIKey of (5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is QLWDYULVUGKLEK-DTORHVGOSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-6-15(7-9(2)18-8)13(17)11-5-10(14)3-4-12(11)16/h3-5,8-9,16H,6-7H2,1-2H3/t8-,9+.
What are the key properties of (5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
(5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 314.18 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydroxyphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 51641472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).