methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate

C13H15BrN2O4 — CID 104774410

IUPACmethyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H15BrN2O4/c1-19-13(18)11-7-20-5-4-16(11)12(17)8-2-3-9(14)10(15)6-8/h2-3,6,11H,4-5,7,15H2,1H3
InChIKeyYDLIIYRPJWDFSH-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.05
Rot. Bonds2

About methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate

methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate (PubChem CID 104774410) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate
PubChem CID104774410
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Namemethyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H15BrN2O4/c1-19-13(18)11-7-20-5-4-16(11)12(17)8-2-3-9(14)10(15)6-8/h2-3,6,11H,4-5,7,15H2,1H3
InChIKeyYDLIIYRPJWDFSH-UHFFFAOYSA-N
XLogP1.05
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-amino-3-methylbenzoyl)morpholine-3-carboxylate
CID 104774380
methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate
CID 104774364
methyl 4-(3-amino-5-bromobenzoyl)morpholine-3-carboxylate
CID 104774362
methyl (3R)-4-(3-hydroxy-4-methylbenzoyl)morpholine-3-carboxylate
CID 124603692
methyl 4-(3-chlorobenzoyl)morpholine-3-carboxylate
CID 113247579
methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate
CID 104774409
methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
CID 115670141
4-(4-amino-3-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 83107171
methyl 4-(6-methoxypyridine-3-carbonyl)morpholine-3-carboxylate
CID 115670220
4-(4-amino-3-methoxybenzoyl)morpholine-3-carboxamide
CID 104783187
4-(3-amino-4-chlorobenzoyl)-N-methylmorpholine-3-carboxamide
CID 83106686
methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate
CID 104774422

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate (CID 104774410) is methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate?
The InChIKey is YDLIIYRPJWDFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-19-13(18)11-7-20-5-4-16(11)12(17)8-2-3-9(14)10(15)6-8/h2-3,6,11H,4-5,7,15H2,1H3.
What are the key properties of methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate?
methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate has a molecular weight of 343.18 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate is sourced from PubChem (CID 104774410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).