tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate

C13H17BrN2O4 — CID 70374026

IUPACtert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate
SMILESCNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(Br)c1
InChIInChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(19)9(15-4)10(17)7-5-8(14)11(18)16-6-7/h5-6,9,15H,1-4H3,(H,16,18)
InChIKeyUIDWAXCAXOFIHP-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.25
Rot. Bonds4

About tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate

tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate (PubChem CID 70374026) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate
PubChem CID70374026
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Nametert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate
SMILESCNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(Br)c1
InChIInChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(19)9(15-4)10(17)7-5-8(14)11(18)16-6-7/h5-6,9,15H,1-4H3,(H,16,18)
InChIKeyUIDWAXCAXOFIHP-UHFFFAOYSA-N
XLogP1.25
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate
CID 57287091
(2S)-2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 103790965
ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate
CID 97352165
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate
CID 70192157
ethyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate
CID 70374324
5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
CID 159330570
3-bromo-5-methoxy-1H-pyridin-2-one
CID 74891310
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170833226
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152
tert-butyl (2S)-2-bromopropanoate
CID 12882378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate (CID 70374026) is tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate is CNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(Br)c1.
What is the InChIKey of tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
The InChIKey is UIDWAXCAXOFIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(19)9(15-4)10(17)7-5-8(14)11(18)16-6-7/h5-6,9,15H,1-4H3,(H,16,18).
What are the key properties of tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate has a molecular weight of 345.19 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 70374026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).