methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate

C17H23BrN2O3 — CID 71806807

IUPACmethyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CNC(=O)CCc2ccccc2Br)CC1
InChIInChI=1S/C17H23BrN2O3/c1-23-17(22)20-10-8-13(9-11-20)12-19-16(21)7-6-14-4-2-3-5-15(14)18/h2-5,13H,6-12H2,1H3,(H,19,21)
InChIKeyZHGAROUMLJOOHC-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.98
Rot. Bonds5

About methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate

methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate (PubChem CID 71806807) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate
PubChem CID71806807
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Namemethyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CNC(=O)CCc2ccccc2Br)CC1
InChIInChI=1S/C17H23BrN2O3/c1-23-17(22)20-10-8-13(9-11-20)12-19-16(21)7-6-14-4-2-3-5-15(14)18/h2-5,13H,6-12H2,1H3,(H,19,21)
InChIKeyZHGAROUMLJOOHC-UHFFFAOYSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate (CID 71806807) is methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate is COC(=O)N1CCC(CNC(=O)CCc2ccccc2Br)CC1.
What is the InChIKey of methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate?
The InChIKey is ZHGAROUMLJOOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-23-17(22)20-10-8-13(9-11-20)12-19-16(21)7-6-14-4-2-3-5-15(14)18/h2-5,13H,6-12H2,1H3,(H,19,21).
What are the key properties of methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate?
methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate has a molecular weight of 383.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-bromophenyl)propanoylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71806807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).