methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate

C12H15BrN2O3 — CID 90009998

IUPACmethyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)CC(C)(C)C(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C12H15BrN2O3/c1-12(2,6-10(16)18-3)11(17)15-9-5-4-8(13)7-14-9/h4-5,7H,6H2,1-3H3,(H,14,15,17)
InChIKeyUGOVPQOQDYGCAW-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.37
Rot. Bonds4

About methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate

methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate (PubChem CID 90009998) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate
PubChem CID90009998
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Namemethyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)CC(C)(C)C(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C12H15BrN2O3/c1-12(2,6-10(16)18-3)11(17)15-9-5-4-8(13)7-14-9/h4-5,7H,6H2,1-3H3,(H,14,15,17)
InChIKeyUGOVPQOQDYGCAW-UHFFFAOYSA-N
XLogP2.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947
2-(4-bromophenoxy)-N-(5-chloro-2-pyridinyl)-2-methylpropanamide
CID 17098530
N-(5-bromo-2-pyridinyl)-2-ethoxyacetamide
CID 60655115
tert-butyl N-[5-[(5-bromo-2-pyridinyl)methylamino]-2-pyridinyl]carbamate
CID 103823822
N-(5-bromo-2-pyridinyl)-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 86847511
4-amino-N-(5-bromo-2-pyridinyl)-3-methoxybutanamide
CID 103154268
N-(5-bromo-2-pyridinyl)-2-methylpropanamide
CID 14988412
2-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)acetamide
CID 29260244
N'-(5-bromo-2-pyridinyl)-2,2-difluoro-3-methoxypropanehydrazide
CID 66849873
methyl 2-[(5-bromo-2-pyridinyl)oxy]acetate
CID 67448774
(E)-4-bromo-N-(5-bromo-2-pyridinyl)but-2-enamide
CID 134562646
2-amino-N-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-N,2-dimethylpropanamide
CID 119874977

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate?
The IUPAC name of methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate (CID 90009998) is methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate is COC(=O)CC(C)(C)C(=O)Nc1ccc(Br)cn1.
What is the InChIKey of methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate?
The InChIKey is UGOVPQOQDYGCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-12(2,6-10(16)18-3)11(17)15-9-5-4-8(13)7-14-9/h4-5,7H,6H2,1-3H3,(H,14,15,17).
What are the key properties of methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate?
methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate has a molecular weight of 315.17 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-2-pyridinyl)amino]-3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 90009998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).