lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate

C15H18LiNO3 — CID 164753715

IUPAClithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate
SMILESCC1CCC(c2ccccc2)N(C(=O)C(=O)[O-])C1C.[Li+]
InChIInChI=1S/C15H19NO3.Li/c1-10-8-9-13(12-6-4-3-5-7-12)16(11(10)2)14(17)15(18)19;/h3-7,10-11,13H,8-9H2,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyICRBOCNRLJBOMC-UHFFFAOYSA-M
MW267.25 g/mol
LogP-1.87
Rot. Bonds1

About lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate

lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate (PubChem CID 164753715) has the molecular formula C15H18LiNO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namelithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate
PubChem CID164753715
Molecular FormulaC15H18LiNO3
Molecular Weight267.25 g/mol
Exact Mass267.14
IUPAC Namelithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate
SMILESCC1CCC(c2ccccc2)N(C(=O)C(=O)[O-])C1C.[Li+]
InChIInChI=1S/C15H19NO3.Li/c1-10-8-9-13(12-6-4-3-5-7-12)16(11(10)2)14(17)15(18)19;/h3-7,10-11,13H,8-9H2,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyICRBOCNRLJBOMC-UHFFFAOYSA-M
XLogP-1.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate 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 lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate?
The IUPAC name of lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate (CID 164753715) is lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate is CC1CCC(c2ccccc2)N(C(=O)C(=O)[O-])C1C.[Li+].
What is the InChIKey of lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate?
The InChIKey is ICRBOCNRLJBOMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO3.Li/c1-10-8-9-13(12-6-4-3-5-7-12)16(11(10)2)14(17)15(18)19;/h3-7,10-11,13H,8-9H2,1-2H3,(H,18,19);/q;+1/p-1.
What are the key properties of lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate?
lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate has a molecular weight of 267.25 g/mol, XLogP of -1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 164753715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).