methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate

C14H16BrNO4 — CID 79806173

IUPACmethyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2ccc(Br)cc2)CCO1
InChIInChI=1S/C14H16BrNO4/c1-19-13(17)8-12-9-16(6-7-20-12)14(18)10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyKOIRUMMFRYFCQO-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.85
Rot. Bonds3

About methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate

methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate (PubChem CID 79806173) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate
PubChem CID79806173
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namemethyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2ccc(Br)cc2)CCO1
InChIInChI=1S/C14H16BrNO4/c1-19-13(17)8-12-9-16(6-7-20-12)14(18)10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyKOIRUMMFRYFCQO-UHFFFAOYSA-N
XLogP1.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(4-hydroxybenzoyl)morpholin-2-yl]acetate
CID 115534950
methyl 2-[4-[4-(hydroxymethyl)benzoyl]morpholin-2-yl]acetate
CID 115535924
methyl 2-[4-(3-bromo-4-chlorobenzoyl)morpholin-2-yl]acetate
CID 103842120
methyl 2-[4-(4-bromo-2-chlorobenzoyl)morpholin-2-yl]acetate
CID 79812884
methyl 2-[4-(2,4-dimethylbenzoyl)morpholin-2-yl]acetate
CID 79812703
methyl 2-[4-(3-hydroxybenzoyl)morpholin-2-yl]acetate
CID 115534948
methyl 2-[4-(pyridine-3-carbonyl)morpholin-2-yl]acetate
CID 79806240
methyl 2-[4-(5-methylpyridine-3-carbonyl)morpholin-2-yl]acetate
CID 79806162
methyl 2-[4-(2-amino-5-chlorobenzoyl)morpholin-2-yl]acetate
CID 115533261
methyl 2-[4-(2,3-dichlorobenzoyl)morpholin-2-yl]acetate
CID 79812879
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
methyl 2-[4-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)morpholin-2-yl]acetate
CID 115679286

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate (CID 79806173) is methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate is COC(=O)CC1CN(C(=O)c2ccc(Br)cc2)CCO1.
What is the InChIKey of methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate?
The InChIKey is KOIRUMMFRYFCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-19-13(17)8-12-9-16(6-7-20-12)14(18)10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3.
What are the key properties of methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate?
methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate has a molecular weight of 342.19 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate is sourced from PubChem (CID 79806173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).