methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate

C13H26N2O2 — CID 54920597

IUPACmethyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate
SMILESCOC(=O)CCCNC1CC(C)N(C)CC1C
InChIInChI=1S/C13H26N2O2/c1-10-9-15(3)11(2)8-12(10)14-7-5-6-13(16)17-4/h10-12,14H,5-9H2,1-4H3
InChIKeyFHCFOXWOHCBCMU-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.26
Rot. Bonds5

About methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate

methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate (PubChem CID 54920597) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate
PubChem CID54920597
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate
SMILESCOC(=O)CCCNC1CC(C)N(C)CC1C
InChIInChI=1S/C13H26N2O2/c1-10-9-15(3)11(2)8-12(10)14-7-5-6-13(16)17-4/h10-12,14H,5-9H2,1-4H3
InChIKeyFHCFOXWOHCBCMU-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.26
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-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate?
The IUPAC name of methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate (CID 54920597) is methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate?
The canonical SMILES for methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate is COC(=O)CCCNC1CC(C)N(C)CC1C.
What is the InChIKey of methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate?
The InChIKey is FHCFOXWOHCBCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10-9-15(3)11(2)8-12(10)14-7-5-6-13(16)17-4/h10-12,14H,5-9H2,1-4H3.
What are the key properties of methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate?
methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate has a molecular weight of 242.36 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate is sourced from PubChem (CID 54920597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).