methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate

C11H20BrNO2 — CID 81100236

IUPACmethyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate
SMILESCCC1CCCCN1CC(Br)C(=O)OC
InChIInChI=1S/C11H20BrNO2/c1-3-9-6-4-5-7-13(9)8-10(12)11(14)15-2/h9-10H,3-8H2,1-2H3
InChIKeyDFAGYRXNLVBBTD-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate

methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate (PubChem CID 81100236) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate
PubChem CID81100236
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Namemethyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate
SMILESCCC1CCCCN1CC(Br)C(=O)OC
InChIInChI=1S/C11H20BrNO2/c1-3-9-6-4-5-7-13(9)8-10(12)11(14)15-2/h9-10H,3-8H2,1-2H3
InChIKeyDFAGYRXNLVBBTD-UHFFFAOYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.19
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 4-(2-ethylpiperidin-1-yl)-2-(propan-2-ylamino)butanoate
CID 55145067
methyl 3-[(2R)-2-ethylpiperidin-1-yl]propanoate
CID 51697486
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropanamide
CID 69367604
ethyl 2-[(2S)-2-ethylpiperidin-1-yl]acetate
CID 51697484
methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate
CID 81100552
2-ethoxy-3-(2-ethylazepan-1-yl)propan-1-amine
CID 104689096
methyl 3-(2-ethylpiperidin-1-yl)-2-methylbutanoate
CID 79407214
methyl 2-acetamido-3-(2-propylpiperidin-1-yl)propanoate
CID 83055490
methyl (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoate
CID 113441794
methyl 2-bromo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 81100758
1-(2-ethylazepan-1-yl)butan-2-one
CID 104690718

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate (CID 81100236) is methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate is CCC1CCCCN1CC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate?
The InChIKey is DFAGYRXNLVBBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-3-9-6-4-5-7-13(9)8-10(12)11(14)15-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate?
methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate has a molecular weight of 278.19 g/mol, XLogP of 2.19, 4 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-ethylpiperidin-1-yl)propanoate is sourced from PubChem (CID 81100236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).