sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide

C14H17NNaO3- — CID 164753404

IUPACsodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide
SMILESC[C@H]1CCC[C@@H](c2ccccc2)N1C(=O)[C-]=O.[Na+].[OH-]
InChIInChI=1S/C14H16NO2.Na.H2O/c1-11-6-5-9-13(15(11)14(17)10-16)12-7-3-2-4-8-12;;/h2-4,7-8,11,13H,5-6,9H2,1H3;;1H2/q-1;+1;/p-1/t11-,13-;;/m0../s1
InChIKeyHXJOBYXRFRMGHS-JBUFHSOLSA-M
MW270.28 g/mol
LogP-0.93
Rot. Bonds2

About sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide

sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide (PubChem CID 164753404) has the molecular formula C14H17NNaO3- and a molecular weight of 270.28 g/mol. Its IUPAC name is sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide.

Molecular Properties

Compound Namesodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide
PubChem CID164753404
Molecular FormulaC14H17NNaO3-
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namesodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide
SMILESC[C@H]1CCC[C@@H](c2ccccc2)N1C(=O)[C-]=O.[Na+].[OH-]
InChIInChI=1S/C14H16NO2.Na.H2O/c1-11-6-5-9-13(15(11)14(17)10-16)12-7-3-2-4-8-12;;/h2-4,7-8,11,13H,5-6,9H2,1H3;;1H2/q-1;+1;/p-1/t11-,13-;;/m0../s1
InChIKeyHXJOBYXRFRMGHS-JBUFHSOLSA-M
XLogP-0.93
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetic acid
CID 164752640
lithium;1-(2,3-dimethyl-6-phenylpiperidin-1-yl)ethane-1,2-dione;hydrate
CID 175470998
[(2S,6R)-2-methyl-6-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 96535829
(7R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-1,4-diazepan-5-one
CID 97092180
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323
N-benzyl-2,6-dimethylpiperidine-1-carboxamide
CID 110755036
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone
CID 98773772
N-(6-amino-4,5-dimethyl-3-pyridinyl)-2-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetamide
CID 164752907
2-(2-methyl-6-phenylpiperidin-1-yl)pyridine
CID 102260530
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 40599711
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide?
The IUPAC name of sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide (CID 164753404) is sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide.
What is the SMILES notation for sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide?
The canonical SMILES for sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide is C[C@H]1CCC[C@@H](c2ccccc2)N1C(=O)[C-]=O.[Na+].[OH-].
What is the InChIKey of sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide?
The InChIKey is HXJOBYXRFRMGHS-JBUFHSOLSA-M. The full InChI is InChI=1S/C14H16NO2.Na.H2O/c1-11-6-5-9-13(15(11)14(17)10-16)12-7-3-2-4-8-12;;/h2-4,7-8,11,13H,5-6,9H2,1H3;;1H2/q-1;+1;/p-1/t11-,13-;;/m0../s1.
What are the key properties of sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide?
sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide has a molecular weight of 270.28 g/mol, XLogP of -0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]ethane-1,2-dione;hydroxide is sourced from PubChem (CID 164753404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).