[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate

C16H20BrNO4 — CID 46790142

IUPAC[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCC1CN(C(=O)C(C)OC(=O)c2ccc(Br)cc2)CC(C)O1
InChIInChI=1S/C16H20BrNO4/c1-10-8-18(9-11(2)21-10)15(19)12(3)22-16(20)13-4-6-14(17)7-5-13/h4-7,10-12H,8-9H2,1-3H3
InChIKeyPRLXBEAJKSEAEZ-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.63
Rot. Bonds3

About [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate (PubChem CID 46790142) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate
PubChem CID46790142
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCC1CN(C(=O)C(C)OC(=O)c2ccc(Br)cc2)CC(C)O1
InChIInChI=1S/C16H20BrNO4/c1-10-8-18(9-11(2)21-10)15(19)12(3)22-16(20)13-4-6-14(17)7-5-13/h4-7,10-12H,8-9H2,1-3H3
InChIKeyPRLXBEAJKSEAEZ-UHFFFAOYSA-N
XLogP2.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate
CID 97024014
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 55308625
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
CID 97001576
[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
CID 97001573
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55322802
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 47004132
2-(4-bromoanilino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 17402101
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55475277
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 55319792
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 55316324
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-phenylmethoxybenzoate
CID 55308407
[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 98700469

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate?
The IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate (CID 46790142) is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate is CC1CN(C(=O)C(C)OC(=O)c2ccc(Br)cc2)CC(C)O1.
What is the InChIKey of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate?
The InChIKey is PRLXBEAJKSEAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-10-8-18(9-11(2)21-10)15(19)12(3)22-16(20)13-4-6-14(17)7-5-13/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate?
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate has a molecular weight of 370.24 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 46790142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).