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'}

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Related Compounds

lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate
CID 175470998
lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate
CID 164751848
2-[(2R,3S)-2,3-dimethyl-6-phenylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide
CID 167033734
(3-methyl-2,6-diphenylpiperidin-1-yl)-phenylmethanone
CID 133083666
5-[[2-[(2R,3S)-2,3-dimethyl-6-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167034329
2-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetic acid
CID 164752640
[(1S,2S)-2-methylcyclobutyl]benzene
CID 5314354
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide
CID 164753404
(2R,5R)-1-(benzenesulfonyl)-2-methyl-5-phenylpyrrolidine
CID 59100228
1-(2-aminoacetyl)-6-phenylpiperidine-2-carboxylate
CID 19967950
methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99859379

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).