[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate

C15H18BrNO4 — CID 23854351

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate
SMILESCC1CN(C(=O)COC(=O)c2cccc(Br)c2)CC(C)O1
InChIInChI=1S/C15H18BrNO4/c1-10-7-17(8-11(2)21-10)14(18)9-20-15(19)12-4-3-5-13(16)6-12/h3-6,10-11H,7-9H2,1-2H3
InChIKeyWGIUQXSMUBILAK-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.24
Rot. Bonds3

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate (PubChem CID 23854351) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate
PubChem CID23854351
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate
SMILESCC1CN(C(=O)COC(=O)c2cccc(Br)c2)CC(C)O1
InChIInChI=1S/C15H18BrNO4/c1-10-7-17(8-11(2)21-10)14(18)9-20-15(19)12-4-3-5-13(16)6-12/h3-6,10-11H,7-9H2,1-2H3
InChIKeyWGIUQXSMUBILAK-UHFFFAOYSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520859
[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
CID 23990780
bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 42988833
4-O-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239698
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580378
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 41094033
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523608
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 3545684
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518383
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-benzoylbenzoate
CID 7470890
ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 2346503
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346476

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate (CID 23854351) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate is CC1CN(C(=O)COC(=O)c2cccc(Br)c2)CC(C)O1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is WGIUQXSMUBILAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10-7-17(8-11(2)21-10)14(18)9-20-15(19)12-4-3-5-13(16)6-12/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate has a molecular weight of 356.22 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 23854351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).