methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate

C11H20BrNO2 — CID 81100770

IUPACmethyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CC(C)CCC1C
InChIInChI=1S/C11H20BrNO2/c1-8-4-5-9(2)13(6-8)7-10(12)11(14)15-3/h8-10H,4-7H2,1-3H3
InChIKeyMZCVOUJYKGXFFQ-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.04
Rot. Bonds3

About methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate

methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate (PubChem CID 81100770) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate
PubChem CID81100770
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Namemethyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CC(C)CCC1C
InChIInChI=1S/C11H20BrNO2/c1-8-4-5-9(2)13(6-8)7-10(12)11(14)15-3/h8-10H,4-7H2,1-3H3
InChIKeyMZCVOUJYKGXFFQ-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
CID 81100436
methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
CID 103250438
methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate
CID 81100552
methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate
CID 81100236
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
methyl 2-bromo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 81100758
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate
CID 81100260
methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate
CID 81092584
(2R,3R)-1-(2,5-dimethylpiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]butan-2-amine
CID 112736877
1-(2-bromo-3,3,3-trifluoropropyl)-6-methylpiperidine-3-carboxamide
CID 64758750
2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]ethanamine
CID 97002391
methyl 2-bromo-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]propanoate
CID 103239136

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate (CID 81100770) is methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate is COC(=O)C(Br)CN1CC(C)CCC1C.
What is the InChIKey of methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate?
The InChIKey is MZCVOUJYKGXFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-8-4-5-9(2)13(6-8)7-10(12)11(14)15-3/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate?
methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate has a molecular weight of 278.19 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate is sourced from PubChem (CID 81100770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).