methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate

C21H21BrN2O6 — CID 3846581

IUPACmethyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OCC2CN(C(=O)c3cccc(Br)n3)CCO2)cc1
InChIInChI=1S/C21H21BrN2O6/c1-28-20(26)11-18(25)14-5-7-15(8-6-14)30-13-16-12-24(9-10-29-16)21(27)17-3-2-4-19(22)23-17/h2-8,16H,9-13H2,1H3
InChIKeyLVYBVSYTFURMBV-UHFFFAOYSA-N
MW477.31 g/mol
LogP2.51
Rot. Bonds7

About methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate

methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate (PubChem CID 3846581) has the molecular formula C21H21BrN2O6 and a molecular weight of 477.31 g/mol. Its IUPAC name is methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
PubChem CID3846581
Molecular FormulaC21H21BrN2O6
Molecular Weight477.31 g/mol
Exact Mass476.06
IUPAC Namemethyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OCC2CN(C(=O)c3cccc(Br)n3)CCO2)cc1
InChIInChI=1S/C21H21BrN2O6/c1-28-20(26)11-18(25)14-5-7-15(8-6-14)30-13-16-12-24(9-10-29-16)21(27)17-3-2-4-19(22)23-17/h2-8,16H,9-13H2,1H3
InChIKeyLVYBVSYTFURMBV-UHFFFAOYSA-N
XLogP2.51
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(6-bromo-2-pyridinyl)-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 46100358
(6-bromo-2-pyridinyl)-[(2S)-2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 92759778
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone
CID 3740897
(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 46100342
4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
CID 3397743
[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 46041087
methyl 3-oxo-3-[4-[[4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]methoxy]phenyl]propanoate
CID 3865004
methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3812632
furan-3-yl-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 42861355
methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3678633
(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone
CID 3860035
methyl 2-[4-(4-bromobenzoyl)morpholin-2-yl]acetate
CID 79806173

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate (CID 3846581) is methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate is COC(=O)CC(=O)c1ccc(OCC2CN(C(=O)c3cccc(Br)n3)CCO2)cc1.
What is the InChIKey of methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
The InChIKey is LVYBVSYTFURMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O6/c1-28-20(26)11-18(25)14-5-7-15(8-6-14)30-13-16-12-24(9-10-29-16)21(27)17-3-2-4-19(22)23-17/h2-8,16H,9-13H2,1H3.
What are the key properties of methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate has a molecular weight of 477.31 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate is sourced from PubChem (CID 3846581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).