2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride

C13H28ClN2O2+ — CID 67309824

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)(N)CC(=O)OCC[N+]1(C)CCCCC1.Cl
InChIInChI=1S/C13H27N2O2.ClH/c1-13(2,14)11-12(16)17-10-9-15(3)7-5-4-6-8-15;/h4-11,14H2,1-3H3;1H/q+1;
InChIKeyPUTRBRSYIRVPJO-UHFFFAOYSA-N
MW279.83 g/mol
LogP1.71
Rot. Bonds5

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride

2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride (PubChem CID 67309824) has the molecular formula C13H28ClN2O2+ and a molecular weight of 279.83 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride
PubChem CID67309824
Molecular FormulaC13H28ClN2O2+
Molecular Weight279.83 g/mol
Exact Mass279.18
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)(N)CC(=O)OCC[N+]1(C)CCCCC1.Cl
InChIInChI=1S/C13H27N2O2.ClH/c1-13(2,14)11-12(16)17-10-9-15(3)7-5-4-6-8-15;/h4-11,14H2,1-3H3;1H/q+1;
InChIKeyPUTRBRSYIRVPJO-UHFFFAOYSA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.83
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride (CID 67309824) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride is CC(C)(N)CC(=O)OCC[N+]1(C)CCCCC1.Cl.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride?
The InChIKey is PUTRBRSYIRVPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O2.ClH/c1-13(2,14)11-12(16)17-10-9-15(3)7-5-4-6-8-15;/h4-11,14H2,1-3H3;1H/q+1;.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride has a molecular weight of 279.83 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 67309824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).