methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate

C11H15BrN2O2 — CID 103251194

IUPACmethyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCc1ncccc1C
InChIInChI=1S/C11H15BrN2O2/c1-8-4-3-5-14-10(8)7-13-6-9(12)11(15)16-2/h3-5,9,13H,6-7H2,1-2H3
InChIKeySICWQPQWXRPXAY-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate

methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate (PubChem CID 103251194) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate
PubChem CID103251194
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Namemethyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCc1ncccc1C
InChIInChI=1S/C11H15BrN2O2/c1-8-4-3-5-14-10(8)7-13-6-9(12)11(15)16-2/h3-5,9,13H,6-7H2,1-2H3
InChIKeySICWQPQWXRPXAY-UHFFFAOYSA-N
XLogP1.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]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 2-[(3-methyl-2-pyridinyl)methylamino]propanoate
CID 63305760
methyl 2-methyl-3-[(3-methyl-2-pyridinyl)methylamino]butanoate
CID 79397097
methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate
CID 103249596
2-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]acetamide
CID 106238176
2-amino-3-(3-methyl-2-pyridinyl)propanoic acid
CID 3379209
2-amino-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 63306534
2,2-dicyclopropyl-N-[(3-methyl-2-pyridinyl)methyl]ethanamine
CID 112650218
tert-butyl 2-[(3-methyl-2-pyridinyl)methylamino]acetate
CID 63305533
methyl 2-(3-methyl-2-pyridinyl)acetate
CID 59570556
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methyl-2-pyridinyl)methylamino]propanoate
CID 139821931
2-hydroxy-2-methyl-3-[(3-methyl-2-pyridinyl)methylamino]propanoic acid
CID 104644480
methyl 2-(aminomethyl)-2-methyl-3-(3-methyl-2-pyridinyl)propanoate
CID 106487890

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate (CID 103251194) is methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate is COC(=O)C(Br)CNCc1ncccc1C.
What is the InChIKey of methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate?
The InChIKey is SICWQPQWXRPXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-8-4-3-5-14-10(8)7-13-6-9(12)11(15)16-2/h3-5,9,13H,6-7H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate?
methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate has a molecular weight of 287.16 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate is sourced from PubChem (CID 103251194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).