methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate

C11H21BrN2O2 — CID 103268568

IUPACmethyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate
SMILESCOC(=O)C(Br)CNC1CCN(C)CC1C
InChIInChI=1S/C11H21BrN2O2/c1-8-7-14(2)5-4-10(8)13-6-9(12)11(15)16-3/h8-10,13H,4-7H2,1-3H3
InChIKeyAFDJBYSNDRTLJT-UHFFFAOYSA-N
MW293.20 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate

methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate (PubChem CID 103268568) has the molecular formula C11H21BrN2O2 and a molecular weight of 293.20 g/mol. Its IUPAC name is methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate
PubChem CID103268568
Molecular FormulaC11H21BrN2O2
Molecular Weight293.20 g/mol
Exact Mass292.08
IUPAC Namemethyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate
SMILESCOC(=O)C(Br)CNC1CCN(C)CC1C
InChIInChI=1S/C11H21BrN2O2/c1-8-7-14(2)5-4-10(8)13-6-9(12)11(15)16-3/h8-10,13H,4-7H2,1-3H3
InChIKeyAFDJBYSNDRTLJT-UHFFFAOYSA-N
XLogP0.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 50.85
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-[(1,3-dimethylpiperidin-4-yl)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

methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate
CID 103249888
N-(2,2-dimethoxyethyl)-1,3-dimethylpiperidin-4-amine
CID 114503218
(2S)-1-[(1,3-dimethylpiperidin-4-yl)amino]propan-2-ol
CID 103906380
methyl 2-[(1,3-dimethylpiperidin-4-yl)amino]butanoate
CID 114503255
(2S)-3-[(1,3-dimethylpiperidin-4-yl)amino]propane-1,2-diol
CID 104931127
ethyl 2-[(1,3-dimethylpiperidin-4-yl)amino]propanoate
CID 115649950
methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate
CID 103262920
2-[(1,3-dimethylpiperidin-4-yl)amino]-N-(2-methoxyethyl)acetamide
CID 115707984
2-[(1,3-dimethylpiperidin-4-yl)amino]ethanol
CID 115707421
4-[(1,3-dimethylpiperidin-4-yl)amino]butanoic acid
CID 114503544
1,3-dimethyl-N-(3-methylbutyl)piperidin-4-amine
CID 115705278
2-hydroxyethyl N-(1,3-dimethylpiperidin-4-yl)carbamate
CID 114506096

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate (CID 103268568) is methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate is COC(=O)C(Br)CNC1CCN(C)CC1C.
What is the InChIKey of methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate?
The InChIKey is AFDJBYSNDRTLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O2/c1-8-7-14(2)5-4-10(8)13-6-9(12)11(15)16-3/h8-10,13H,4-7H2,1-3H3.
What are the key properties of methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate?
methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate has a molecular weight of 293.20 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate is sourced from PubChem (CID 103268568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).