methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate

C13H13BrFNO4 — CID 115670141

IUPACmethyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H13BrFNO4/c1-19-13(18)11-7-20-3-2-16(11)12(17)8-4-9(14)6-10(15)5-8/h4-6,11H,2-3,7H2,1H3
InChIKeyCXJZVBIGHALDHU-UHFFFAOYSA-N
MW346.15 g/mol
LogP1.60
Rot. Bonds2

About methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate

methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate (PubChem CID 115670141) has the molecular formula C13H13BrFNO4 and a molecular weight of 346.15 g/mol. Its IUPAC name is methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
PubChem CID115670141
Molecular FormulaC13H13BrFNO4
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Namemethyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H13BrFNO4/c1-19-13(18)11-7-20-3-2-16(11)12(17)8-4-9(14)6-10(15)5-8/h4-6,11H,2-3,7H2,1H3
InChIKeyCXJZVBIGHALDHU-UHFFFAOYSA-N
XLogP1.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-amino-5-bromobenzoyl)morpholine-3-carboxylate
CID 104774362
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
CID 124513317
methyl 4-(4-amino-3-methylbenzoyl)morpholine-3-carboxylate
CID 104774380
methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate
CID 104774410
methyl 4-(4-fluoro-2-hydroxybenzoyl)morpholine-3-carboxylate
CID 103889289
methyl (3R)-4-(3-hydroxy-4-methylbenzoyl)morpholine-3-carboxylate
CID 124603692
4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid
CID 113460502
methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate
CID 115868973
4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 104852956
methyl 4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylate
CID 104919956
methyl 4-(3-chlorobenzoyl)morpholine-3-carboxylate
CID 113247579
methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate
CID 104774364

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate (CID 115670141) is methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate?
The InChIKey is CXJZVBIGHALDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO4/c1-19-13(18)11-7-20-3-2-16(11)12(17)8-4-9(14)6-10(15)5-8/h4-6,11H,2-3,7H2,1H3.
What are the key properties of methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate?
methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate has a molecular weight of 346.15 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate is sourced from PubChem (CID 115670141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).