lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate

C14H16LiNO3 — CID 164751848

IUPAClithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@@H]1CC[C@@H](c2ccccc2)N(C(=O)C(=O)[O-])C1.[Li+]
InChIInChI=1S/C14H17NO3.Li/c1-10-7-8-12(11-5-3-2-4-6-11)15(9-10)13(16)14(17)18;/h2-6,10,12H,7-9H2,1H3,(H,17,18);/q;+1/p-1/t10-,12+;/m1./s1
InChIKeyCURUSJUSFUWRPL-IYJPBCIQSA-M
MW253.23 g/mol
LogP-2.26
Rot. Bonds1

About lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate

lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate (PubChem CID 164751848) has the molecular formula C14H16LiNO3 and a molecular weight of 253.23 g/mol. Its IUPAC name is lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namelithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate
PubChem CID164751848
Molecular FormulaC14H16LiNO3
Molecular Weight253.23 g/mol
Exact Mass253.13
IUPAC Namelithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@@H]1CC[C@@H](c2ccccc2)N(C(=O)C(=O)[O-])C1.[Li+]
InChIInChI=1S/C14H17NO3.Li/c1-10-7-8-12(11-5-3-2-4-6-11)15(9-10)13(16)14(17)18;/h2-6,10,12H,7-9H2,1H3,(H,17,18);/q;+1/p-1/t10-,12+;/m1./s1
InChIKeyCURUSJUSFUWRPL-IYJPBCIQSA-M
XLogP-2.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 5-2.26
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

ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
CID 164994233
2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
CID 164752458
lithium 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate
CID 164753715
2-[(2R,5R)-5-methyl-2-phenylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide
CID 177382932
ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate
CID 169115038
2-[5-methyl-2-(4-phenylmethoxyphenyl)piperidin-1-yl]-2-oxoacetamide
CID 169115093
N-(6-amino-4,5-dimethyl-3-pyridinyl)-2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetamide
CID 164753441
N-(6-amino-5-methyl-3-pyridinyl)-2-[(5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
CID 167033892
5-methyl-N-[3-(methylcarbamoyl)phenyl]-2-phenylpiperidine-1-carboxamide
CID 138999944
2-ethyl-5-[[2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750286
2-[(2R,5S)-2-[4-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169115043
2-[(2R,5S)-5-methyl-2-thiophen-3-ylpiperidin-1-yl]-2-oxoacetamide
CID 169114365

Frequently Asked Questions

What is the IUPAC name of lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate (CID 164751848) is lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate is C[C@@H]1CC[C@@H](c2ccccc2)N(C(=O)C(=O)[O-])C1.[Li+].
What is the InChIKey of lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is CURUSJUSFUWRPL-IYJPBCIQSA-M. The full InChI is InChI=1S/C14H17NO3.Li/c1-10-7-8-12(11-5-3-2-4-6-11)15(9-10)13(16)14(17)18;/h2-6,10,12H,7-9H2,1H3,(H,17,18);/q;+1/p-1/t10-,12+;/m1./s1.
What are the key properties of lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate?
lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 253.23 g/mol, XLogP of -2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 164751848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).