[(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate

C15H21ClNO2+ — CID 7065935

IUPAC[(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate
SMILESC[C@@H]1C[NH+](C)[C@H](C)C[C@@H]1OC(=O)c1ccccc1Cl
InChIInChI=1S/C15H20ClNO2/c1-10-9-17(3)11(2)8-14(10)19-15(18)12-6-4-5-7-13(12)16/h4-7,10-11,14H,8-9H2,1-3H3/p+1/t10-,11-,14+/m1/s1
InChIKeyLGWYXROPIZJPDW-GYSYKLTISA-O
MW282.79 g/mol
LogP1.81
Rot. Bonds2

About [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate

[(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate (PubChem CID 7065935) has the molecular formula C15H21ClNO2+ and a molecular weight of 282.79 g/mol. Its IUPAC name is [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate
PubChem CID7065935
Molecular FormulaC15H21ClNO2+
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name[(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate
SMILESC[C@@H]1C[NH+](C)[C@H](C)C[C@@H]1OC(=O)c1ccccc1Cl
InChIInChI=1S/C15H20ClNO2/c1-10-9-17(3)11(2)8-14(10)19-15(18)12-6-4-5-7-13(12)16/h4-7,10-11,14H,8-9H2,1-3H3/p+1/t10-,11-,14+/m1/s1
InChIKeyLGWYXROPIZJPDW-GYSYKLTISA-O
XLogP1.81
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate?
The IUPAC name of [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate (CID 7065935) is [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate.
What is the SMILES notation for [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate?
The canonical SMILES for [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate is C[C@@H]1C[NH+](C)[C@H](C)C[C@@H]1OC(=O)c1ccccc1Cl.
What is the InChIKey of [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate?
The InChIKey is LGWYXROPIZJPDW-GYSYKLTISA-O. The full InChI is InChI=1S/C15H20ClNO2/c1-10-9-17(3)11(2)8-14(10)19-15(18)12-6-4-5-7-13(12)16/h4-7,10-11,14H,8-9H2,1-3H3/p+1/t10-,11-,14+/m1/s1.
What are the key properties of [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate?
[(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate has a molecular weight of 282.79 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate is sourced from PubChem (CID 7065935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).