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

C14H30ClN2O2+ — CID 67318293

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride
SMILESCCC(C)(N)CC(=O)OCC[N+]1(C)CCCCC1.Cl
InChIInChI=1S/C14H29N2O2.ClH/c1-4-14(2,15)12-13(17)18-11-10-16(3)8-6-5-7-9-16;/h4-12,15H2,1-3H3;1H/q+1;
InChIKeyYZSUBKAPNPWWLZ-UHFFFAOYSA-N
MW293.86 g/mol
LogP2.10
Rot. Bonds6

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

2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride (PubChem CID 67318293) has the molecular formula C14H30ClN2O2+ and a molecular weight of 293.86 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride
PubChem CID67318293
Molecular FormulaC14H30ClN2O2+
Molecular Weight293.86 g/mol
Exact Mass293.20
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride
SMILESCCC(C)(N)CC(=O)OCC[N+]1(C)CCCCC1.Cl
InChIInChI=1S/C14H29N2O2.ClH/c1-4-14(2,15)12-13(17)18-11-10-16(3)8-6-5-7-9-16;/h4-12,15H2,1-3H3;1H/q+1;
InChIKeyYZSUBKAPNPWWLZ-UHFFFAOYSA-N
XLogP2.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.86
LogP ≤ 52.10
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-methylpentanoate;hydrochloride?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride (CID 67318293) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride is CCC(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-methylpentanoate;hydrochloride?
The InChIKey is YZSUBKAPNPWWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O2.ClH/c1-4-14(2,15)12-13(17)18-11-10-16(3)8-6-5-7-9-16;/h4-12,15H2,1-3H3;1H/q+1;.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride has a molecular weight of 293.86 g/mol, XLogP of 2.10, 6 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-methylpentanoate;hydrochloride is sourced from PubChem (CID 67318293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).