2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate

C13H26ClN2O2+ — CID 46198674

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate
SMILESCC(C)(CC(=O)OCC[N+]1(C)CCCCC1)NCl
InChIInChI=1S/C13H26ClN2O2/c1-13(2,15-14)11-12(17)18-10-9-16(3)7-5-4-6-8-16/h15H,4-11H2,1-3H3/q+1
InChIKeySMEZRCPTXZNSSR-UHFFFAOYSA-N
MW277.82 g/mol
LogP2.07
Rot. Bonds6

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate

2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate (PubChem CID 46198674) has the molecular formula C13H26ClN2O2+ and a molecular weight of 277.82 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate
PubChem CID46198674
Molecular FormulaC13H26ClN2O2+
Molecular Weight277.82 g/mol
Exact Mass277.17
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate
SMILESCC(C)(CC(=O)OCC[N+]1(C)CCCCC1)NCl
InChIInChI=1S/C13H26ClN2O2/c1-13(2,15-14)11-12(17)18-10-9-16(3)7-5-4-6-8-16/h15H,4-11H2,1-3H3/q+1
InChIKeySMEZRCPTXZNSSR-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-Methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate chloride
CID 45270572
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate
CID 45270573
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride
CID 46198673
2-[3-(Chloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium
CID 60134558
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate
CID 60134578
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylbutanoate;hydrochloride
CID 67309824
3-Piperidin-1-ylpropyl 3-amino-3-methylbutanoate;hydrochloride
CID 67309825
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 3-(ethylamino)butanoate;hydrochloride
CID 67318289
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 3-amino-3-methylpentanoate;hydrochloride
CID 67318293
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 3-methyl-3-(methylamino)butanoate
CID 70887235
2-Piperidin-1-ylethyl 3-methyl-3-(pentan-2-ylamino)butanoate
CID 91100715
2-[1-(Iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate
CID 118321956

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate (CID 46198674) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate is CC(C)(CC(=O)OCC[N+]1(C)CCCCC1)NCl.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate?
The InChIKey is SMEZRCPTXZNSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClN2O2/c1-13(2,15-14)11-12(17)18-10-9-16(3)7-5-4-6-8-16/h15H,4-11H2,1-3H3/q+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate has a molecular weight of 277.82 g/mol, XLogP of 2.07, 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-(chloroamino)-3-methylbutanoate is sourced from PubChem (CID 46198674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).