methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate

C11H15BrN2O2 — CID 103258322

IUPACmethyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
SMILESCOC(=O)C(Br)CN[C@@H](C)c1ccccn1
InChIInChI=1S/C11H15BrN2O2/c1-8(10-5-3-4-6-13-10)14-7-9(12)11(15)16-2/h3-6,8-9,14H,7H2,1-2H3/t8-,9?/m0/s1
InChIKeyRHASWUGCWDOQDE-IENPIDJESA-N
MW287.16 g/mol
LogP1.67
Rot. Bonds5

About methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate

methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate (PubChem CID 103258322) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
PubChem CID103258322
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Namemethyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
SMILESCOC(=O)C(Br)CN[C@@H](C)c1ccccn1
InChIInChI=1S/C11H15BrN2O2/c1-8(10-5-3-4-6-13-10)14-7-9(12)11(15)16-2/h3-6,8-9,14H,7H2,1-2H3/t8-,9?/m0/s1
InChIKeyRHASWUGCWDOQDE-IENPIDJESA-N
XLogP1.67
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 ≤ 51.67
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-[[(1S)-1-pyridin-2-ylethyl]amino]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

1-(1-pyridin-2-ylethylamino)propan-2-ol
CID 43499405
methyl 3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoate
CID 81407588
methyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401680
ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81401759
ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401378
methyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]hexanoate
CID 113341980
3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoic acid
CID 81406743
1-[[(1S)-1-pyridin-2-ylethyl]amino]butan-2-ol
CID 81401299
methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
CID 103238683
3-(1-pyridin-2-ylethylamino)propan-1-ol
CID 2772086
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935
2-ethyl-N-[(1R)-1-pyridin-2-ylethyl]butan-1-amine
CID 28647872

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate (CID 103258322) is methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate is COC(=O)C(Br)CN[C@@H](C)c1ccccn1.
What is the InChIKey of methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate?
The InChIKey is RHASWUGCWDOQDE-IENPIDJESA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-8(10-5-3-4-6-13-10)14-7-9(12)11(15)16-2/h3-6,8-9,14H,7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate?
methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate has a molecular weight of 287.16 g/mol, XLogP of 1.67, 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-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate is sourced from PubChem (CID 103258322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).