ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate

C17H23NO3 — CID 169115038

IUPACethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC(C)CCC1c1ccc(C)cc1
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)16(19)18-11-13(3)7-10-15(18)14-8-5-12(2)6-9-14/h5-6,8-9,13,15H,4,7,10-11H2,1-3H3
InChIKeyFROPONUVGIFLTI-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.86
Rot. Bonds2

About ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate

ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate (PubChem CID 169115038) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate
PubChem CID169115038
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC(C)CCC1c1ccc(C)cc1
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)16(19)18-11-13(3)7-10-15(18)14-8-5-12(2)6-9-14/h5-6,8-9,13,15H,4,7,10-11H2,1-3H3
InChIKeyFROPONUVGIFLTI-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
CID 164994233
2-[5-methyl-2-(4-phenylmethoxyphenyl)piperidin-1-yl]-2-oxoacetamide
CID 169115093
2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
CID 164752458
lithium 2-[(2S,5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetate
CID 164751848
2-[(2R,5S)-2-[4-[(dimethylamino)methyl]phenyl]-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169115043
2-[2-(2-ethoxy-4-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169113224
2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114001
2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate
CID 169113074
methyl 2-[5-methyl-2-(2-methylindazol-6-yl)piperidin-1-yl]-2-oxoacetate
CID 171618681
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate
CID 169114017
2,2,2-trifluoroethyl 2-[(2R,5S)-2-(6-methoxy-5-methyl-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate (CID 169115038) is ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CC(C)CCC1c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is FROPONUVGIFLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-21-17(20)16(19)18-11-13(3)7-10-15(18)14-8-5-12(2)6-9-14/h5-6,8-9,13,15H,4,7,10-11H2,1-3H3.
What are the key properties of ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate?
ethyl 2-[5-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 289.38 g/mol, XLogP of 2.86, 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-(4-methylphenyl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169115038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).