lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate

C15H20LiNO3 — CID 175470998

IUPAClithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate
SMILESCC1CCC(c2ccccc2)N(C(=O)[C-]=O)C1C.O.[Li+]
InChIInChI=1S/C15H18NO2.Li.H2O/c1-11-8-9-14(13-6-4-3-5-7-13)16(12(11)2)15(18)10-17;;/h3-7,11-12,14H,8-9H2,1-2H3;;1H2/q-1;+1;
InChIKeyGDUOVHIDNUNKFP-UHFFFAOYSA-N
MW269.27 g/mol
LogP-1.34
Rot. Bonds2

About lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate

lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate (PubChem CID 175470998) has the molecular formula C15H20LiNO3 and a molecular weight of 269.27 g/mol. Its IUPAC name is lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate.

Molecular Properties

Compound Namelithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate
PubChem CID175470998
Molecular FormulaC15H20LiNO3
Molecular Weight269.27 g/mol
Exact Mass269.16
IUPAC Namelithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate
SMILESCC1CCC(c2ccccc2)N(C(=O)[C-]=O)C1C.O.[Li+]
InChIInChI=1S/C15H18NO2.Li.H2O/c1-11-8-9-14(13-6-4-3-5-7-13)16(12(11)2)15(18)10-17;;/h3-7,11-12,14H,8-9H2,1-2H3;;1H2/q-1;+1;
InChIKeyGDUOVHIDNUNKFP-UHFFFAOYSA-N
XLogP-1.34
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate
CID 164753715
sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide
CID 164753404
(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,3S)-2,3-dimethyl-6-phenylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide
CID 167033734
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
lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate
CID 164751848
(2R,5R)-1-(benzenesulfonyl)-2-methyl-5-phenylpyrrolidine
CID 59100228
methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99859379
1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-2-methoxyethanethione
CID 15505083

Frequently Asked Questions

What is the IUPAC name of lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate?
The IUPAC name of lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate (CID 175470998) is lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate.
What is the SMILES notation for lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate?
The canonical SMILES for lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate is CC1CCC(c2ccccc2)N(C(=O)[C-]=O)C1C.O.[Li+].
What is the InChIKey of lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate?
The InChIKey is GDUOVHIDNUNKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO2.Li.H2O/c1-11-8-9-14(13-6-4-3-5-7-13)16(12(11)2)15(18)10-17;;/h3-7,11-12,14H,8-9H2,1-2H3;;1H2/q-1;+1;.
What are the key properties of lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate?
lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate has a molecular weight of 269.27 g/mol, XLogP of -1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate is sourced from PubChem (CID 175470998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).