ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate

C12H15BrN2O3 — CID 66462957

IUPACethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(Br)nc1
InChIInChI=1S/C12H15BrN2O3/c1-3-18-11(16)6-7-15(2)12(17)9-4-5-10(13)14-8-9/h4-5,8H,3,6-7H2,1-2H3
InChIKeyIVQMAIYNVLPGII-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.87
Rot. Bonds5

About ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate

ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate (PubChem CID 66462957) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate
PubChem CID66462957
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Nameethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(Br)nc1
InChIInChI=1S/C12H15BrN2O3/c1-3-18-11(16)6-7-15(2)12(17)9-4-5-10(13)14-8-9/h4-5,8H,3,6-7H2,1-2H3
InChIKeyIVQMAIYNVLPGII-UHFFFAOYSA-N
XLogP1.87
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate
CID 112705954
methyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]-2-methylpropanoate
CID 66463709
methyl 3-[(6-chloropyridine-3-carbonyl)-methylamino]propanoate
CID 55031186
6-bromo-N-methyl-N-(2-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 66463680
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
6-bromo-N-ethyl-N-propylpyridine-3-carboxamide
CID 66463470
ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate
CID 63717533
ethyl 3-[[2-(1H-imidazol-2-yl)pyridine-4-carbonyl]-methylamino]propanoate
CID 167812597
6-bromo-N-methyl-N-[(2-methylfuran-3-yl)methyl]pyridine-3-carboxamide
CID 66463145
ethyl 2-[methyl(pyridazine-4-carbonyl)amino]acetate
CID 112701078
ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate
CID 118176608
ethyl 3-[(6-chloropyridine-2-carbonyl)-methylamino]propanoate
CID 62239281

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate?
The IUPAC name of ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate (CID 66462957) is ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1ccc(Br)nc1.
What is the InChIKey of ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate?
The InChIKey is IVQMAIYNVLPGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-18-11(16)6-7-15(2)12(17)9-4-5-10(13)14-8-9/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate?
ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate has a molecular weight of 315.17 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate is sourced from PubChem (CID 66462957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).