methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate

C14H28N2O2 — CID 43377866

IUPACmethyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate
SMILESCOC(=O)CCCNCCCN1CCCCC1C
InChIInChI=1S/C14H28N2O2/c1-13-7-3-4-11-16(13)12-6-10-15-9-5-8-14(17)18-2/h13,15H,3-12H2,1-2H3
InChIKeyOHATTXSMXFGGMA-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.79
Rot. Bonds8

About methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate

methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate (PubChem CID 43377866) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate
PubChem CID43377866
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate
SMILESCOC(=O)CCCNCCCN1CCCCC1C
InChIInChI=1S/C14H28N2O2/c1-13-7-3-4-11-16(13)12-6-10-15-9-5-8-14(17)18-2/h13,15H,3-12H2,1-2H3
InChIKeyOHATTXSMXFGGMA-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate?
The IUPAC name of methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate (CID 43377866) is methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate.
What is the SMILES notation for methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate?
The canonical SMILES for methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate is COC(=O)CCCNCCCN1CCCCC1C.
What is the InChIKey of methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate?
The InChIKey is OHATTXSMXFGGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-13-7-3-4-11-16(13)12-6-10-15-9-5-8-14(17)18-2/h13,15H,3-12H2,1-2H3.
What are the key properties of methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate?
methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate has a molecular weight of 256.39 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate is sourced from PubChem (CID 43377866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).