methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate

C13H15BrN2O4 — CID 115534989

IUPACmethyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cc(Br)ccc2N)CCO1
InChIInChI=1S/C13H15BrN2O4/c1-19-13(18)11-7-16(4-5-20-11)12(17)9-6-8(14)2-3-10(9)15/h2-3,6,11H,4-5,7,15H2,1H3
InChIKeyYUBIEHYXTDXIPS-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.05
Rot. Bonds2

About methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate

methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate (PubChem CID 115534989) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate
PubChem CID115534989
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Namemethyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cc(Br)ccc2N)CCO1
InChIInChI=1S/C13H15BrN2O4/c1-19-13(18)11-7-16(4-5-20-11)12(17)9-6-8(14)2-3-10(9)15/h2-3,6,11H,4-5,7,15H2,1H3
InChIKeyYUBIEHYXTDXIPS-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-hydroxybenzoyl)morpholine-2-carboxylate
CID 107075785
methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate
CID 78926720
methyl 4-(4-amino-2-methoxybenzoyl)morpholine-2-carboxylate
CID 115533203
methyl 4-(2-amino-3-methoxybenzoyl)morpholine-2-carboxylate
CID 115533238
methyl 4-(2,5-dimethylbenzoyl)morpholine-2-carboxylate
CID 78926875
methyl 4-(3-amino-4-methoxybenzoyl)morpholine-2-carboxylate
CID 115533204
methyl 4-(2-methylbenzoyl)morpholine-2-carboxylate
CID 78926743
methyl 4-(2,3-dimethylbenzoyl)morpholine-2-carboxylate
CID 78926701
methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate
CID 78926878
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbothioamide
CID 79674231
methyl 4-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)morpholine-2-carboxylate
CID 115610744
methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-2-carboxylate
CID 115535816

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate (CID 115534989) is methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate is COC(=O)C1CN(C(=O)c2cc(Br)ccc2N)CCO1.
What is the InChIKey of methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate?
The InChIKey is YUBIEHYXTDXIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-19-13(18)11-7-16(4-5-20-11)12(17)9-6-8(14)2-3-10(9)15/h2-3,6,11H,4-5,7,15H2,1H3.
What are the key properties of methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate?
methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-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-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate is sourced from PubChem (CID 115534989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).