[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

C12H17BrN2O3 — CID 114781472

IUPAC[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CC(CBr)OC(C)(C)C1
InChIInChI=1S/C12H17BrN2O3/c1-8-10(5-14-18-8)11(16)15-6-9(4-13)17-12(2,3)7-15/h5,9H,4,6-7H2,1-3H3
InChIKeyNDPXHKBJRJFIFI-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.00
Rot. Bonds2

About [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 114781472) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID114781472
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CC(CBr)OC(C)(C)C1
InChIInChI=1S/C12H17BrN2O3/c1-8-10(5-14-18-8)11(16)15-6-9(4-13)17-12(2,3)7-15/h5,9H,4,6-7H2,1-3H3
InChIKeyNDPXHKBJRJFIFI-UHFFFAOYSA-N
XLogP2.00
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2-chloro-3-methylphenyl)methanone
CID 114781714
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122961
(5-bromo-2-chlorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781649
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3,4-dimethylphenyl)methanone
CID 114781527
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 114781415
(5-bromofuran-2-yl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781615
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2,4,6-trifluorophenyl)methanone
CID 114781494
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone
CID 114781574
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 114781526
(3-aminoazetidin-1-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 65244931
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107184453
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone
CID 114781702

Frequently Asked Questions

What is the IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (CID 114781472) is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is Cc1oncc1C(=O)N1CC(CBr)OC(C)(C)C1.
What is the InChIKey of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is NDPXHKBJRJFIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-8-10(5-14-18-8)11(16)15-6-9(4-13)17-12(2,3)7-15/h5,9H,4,6-7H2,1-3H3.
What are the key properties of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 317.18 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 114781472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).