methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate

C13H26N2O2 — CID 79413973

IUPACmethyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1C(C)CCCC1CN
InChIInChI=1S/C13H26N2O2/c1-9-6-5-7-12(8-14)15(9)11(3)10(2)13(16)17-4/h9-12H,5-8,14H2,1-4H3
InChIKeyBJDMEUWDOFFBHM-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.39
Rot. Bonds4

About methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate

methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate (PubChem CID 79413973) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate
PubChem CID79413973
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1C(C)CCCC1CN
InChIInChI=1S/C13H26N2O2/c1-9-6-5-7-12(8-14)15(9)11(3)10(2)13(16)17-4/h9-12H,5-8,14H2,1-4H3
InChIKeyBJDMEUWDOFFBHM-UHFFFAOYSA-N
XLogP1.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate?
The IUPAC name of methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate (CID 79413973) is methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate is COC(=O)C(C)C(C)N1C(C)CCCC1CN.
What is the InChIKey of methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate?
The InChIKey is BJDMEUWDOFFBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-9-6-5-7-12(8-14)15(9)11(3)10(2)13(16)17-4/h9-12H,5-8,14H2,1-4H3.
What are the key properties of methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate?
methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate has a molecular weight of 242.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methylbutanoate is sourced from PubChem (CID 79413973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).