lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide

C29H41LiN2O4 — CID 159845430

IUPAClithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide
SMILESCC(=O)C1CC(Cc2ccccc2)CN(C)C1.CN1CC(Cc2ccccc2)CC(C(=O)O)C1.[Li+].[OH-]
InChIInChI=1S/C15H21NO.C14H19NO2.Li.H2O/c1-12(17)15-9-14(10-16(2)11-15)8-13-6-4-3-5-7-13;1-15-9-12(8-13(10-15)14(16)17)7-11-5-3-2-4-6-11;;/h3-7,14-15H,8-11H2,1-2H3;2-6,12-13H,7-10H2,1H3,(H,16,17);;1H2/q;;+1;/p-1
InChIKeyNPFQZFMICNTRPY-UHFFFAOYSA-M
MW488.60 g/mol
LogP1.09
Rot. Bonds6

About lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide

lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide (PubChem CID 159845430) has the molecular formula C29H41LiN2O4 and a molecular weight of 488.60 g/mol. Its IUPAC name is lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide.

Molecular Properties

Compound Namelithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide
PubChem CID159845430
Molecular FormulaC29H41LiN2O4
Molecular Weight488.60 g/mol
Exact Mass488.32
IUPAC Namelithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide
SMILESCC(=O)C1CC(Cc2ccccc2)CN(C)C1.CN1CC(Cc2ccccc2)CC(C(=O)O)C1.[Li+].[OH-]
InChIInChI=1S/C15H21NO.C14H19NO2.Li.H2O/c1-12(17)15-9-14(10-16(2)11-15)8-13-6-4-3-5-7-13;1-15-9-12(8-13(10-15)14(16)17)7-11-5-3-2-4-6-11;;/h3-7,14-15H,8-11H2,1-2H3;2-6,12-13H,7-10H2,1H3,(H,16,17);;1H2/q;;+1;/p-1
InChIKeyNPFQZFMICNTRPY-UHFFFAOYSA-M
XLogP1.09
TPSA90.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-benzyl-1-methylpiperidine-3-carboxylate
CID 66614658
(3R,5S)-5-acetyl-1-methylpiperidine-3-carboxylic acid
CID 59778322
1-[(1R,3R)-3-benzylcyclopentyl]ethanone
CID 159558232
2-(3-benzyl-1-methylpiperidin-4-yl)acetic acid
CID 21426503
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-(2-benzyl-4-methylpiperazin-1-yl)ethanone
CID 59474156
4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70895994
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121783
3-benzyl-1,4-dimethylpiperidine
CID 68972702
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497

Frequently Asked Questions

What is the IUPAC name of lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide?
The IUPAC name of lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide (CID 159845430) is lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide.
What is the SMILES notation for lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide?
The canonical SMILES for lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide is CC(=O)C1CC(Cc2ccccc2)CN(C)C1.CN1CC(Cc2ccccc2)CC(C(=O)O)C1.[Li+].[OH-].
What is the InChIKey of lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide?
The InChIKey is NPFQZFMICNTRPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21NO.C14H19NO2.Li.H2O/c1-12(17)15-9-14(10-16(2)11-15)8-13-6-4-3-5-7-13;1-15-9-12(8-13(10-15)14(16)17)7-11-5-3-2-4-6-11;;/h3-7,14-15H,8-11H2,1-2H3;2-6,12-13H,7-10H2,1H3,(H,16,17);;1H2/q;;+1;/p-1.
What are the key properties of lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide?
lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide has a molecular weight of 488.60 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-benzyl-1-methylpiperidine-3-carboxylic acid;1-(5-benzyl-1-methylpiperidin-3-yl)ethanone;hydroxide is sourced from PubChem (CID 159845430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).