methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate

C16H15BrN2O4 — CID 51284399

IUPACmethyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc[n+]([O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O4/c1-23-15(20)10-14(11-2-4-13(17)5-3-11)18-16(21)12-6-8-19(22)9-7-12/h2-9,14H,10H2,1H3,(H,18,21)
InChIKeyWSYHKAOKGRFXKL-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.12
Rot. Bonds5

About methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate

methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate (PubChem CID 51284399) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
PubChem CID51284399
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Namemethyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc[n+]([O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O4/c1-23-15(20)10-14(11-2-4-13(17)5-3-11)18-16(21)12-6-8-19(22)9-7-12/h2-9,14H,10H2,1H3,(H,18,21)
InChIKeyWSYHKAOKGRFXKL-UHFFFAOYSA-N
XLogP2.12
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 27164187
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
CID 55439744
methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate
CID 55761802
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
CID 25139378
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55440281
methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
CID 55775774
methyl 3-(4-bromophenyl)-3-[(5-chloro-2-hydroxybenzoyl)amino]propanoate
CID 68869406

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate (CID 51284399) is methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1cc[n+]([O-])cc1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate?
The InChIKey is WSYHKAOKGRFXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c1-23-15(20)10-14(11-2-4-13(17)5-3-11)18-16(21)12-6-8-19(22)9-7-12/h2-9,14H,10H2,1H3,(H,18,21).
What are the key properties of methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate?
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate has a molecular weight of 379.21 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate is sourced from PubChem (CID 51284399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).