ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate

C16H21NO3 — CID 164994233

IUPACethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC(C)CCC1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-3-20-16(19)15(18)17-11-12(2)9-10-14(17)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3
InChIKeyJQASMTPBOVYKBO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.55
Rot. Bonds2

About ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate

ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate (PubChem CID 164994233) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
PubChem CID164994233
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC(C)CCC1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-3-20-16(19)15(18)17-11-12(2)9-10-14(17)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3
InChIKeyJQASMTPBOVYKBO-UHFFFAOYSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.55
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-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate
CID 169115038
lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate
CID 164751848
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
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
CID 164752458
2-[(2R,5R)-5-methyl-2-phenylpiperidin-1-yl]-N-(5-methyl-3-pyridinyl)-2-oxoacetamide
CID 177382932
ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate
CID 90608416
2-ethyl-5-[[2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750286
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 175932562
2-[2-(2-ethoxy-4-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169113224
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate (CID 164994233) is ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CC(C)CCC1c1ccccc1.
What is the InChIKey of ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate?
The InChIKey is JQASMTPBOVYKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-20-16(19)15(18)17-11-12(2)9-10-14(17)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3.
What are the key properties of ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate?
ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate has a molecular weight of 275.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 164994233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).