methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate

C9H11BrN2O2 — CID 165494272

IUPACmethyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate
SMILESCOC(=O)CC(N)c1cccnc1Br
InChIInChI=1S/C9H11BrN2O2/c1-14-8(13)5-7(11)6-3-2-4-12-9(6)10/h2-4,7H,5,11H2,1H3
InChIKeyUIQKHKJEGYKRBJ-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.41
Rot. Bonds3

About methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate

methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate (PubChem CID 165494272) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate
PubChem CID165494272
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Namemethyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate
SMILESCOC(=O)CC(N)c1cccnc1Br
InChIInChI=1S/C9H11BrN2O2/c1-14-8(13)5-7(11)6-3-2-4-12-9(6)10/h2-4,7H,5,11H2,1H3
InChIKeyUIQKHKJEGYKRBJ-UHFFFAOYSA-N
XLogP1.41
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride
CID 171243481
(1R)-1-(2-bromo-3-pyridinyl)-3-methylbut-3-en-1-amine
CID 130869347
(2S)-2-amino-2-(2-bromo-3-pyridinyl)ethanol
CID 130865139
methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
CID 113355755
methyl (3R)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
CID 103940787
methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
CID 171240901
(1S)-1-(2-bromo-3-pyridinyl)-2-fluoroethanamine
CID 130642809
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
ethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)propanoate
CID 171218538
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
methyl (3R)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171249924
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate?
The IUPAC name of methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate (CID 165494272) is methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate?
The canonical SMILES for methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate is COC(=O)CC(N)c1cccnc1Br.
What is the InChIKey of methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate?
The InChIKey is UIQKHKJEGYKRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-14-8(13)5-7(11)6-3-2-4-12-9(6)10/h2-4,7H,5,11H2,1H3.
What are the key properties of methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate?
methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate has a molecular weight of 259.10 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate is sourced from PubChem (CID 165494272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).