ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C17H31N2O3+ — CID 7205149

IUPACethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)N2[C@H](C)CCC[C@H]2C)CC1
InChIInChI=1S/C17H30N2O3/c1-4-22-17(21)15-8-10-18(11-9-15)12-16(20)19-13(2)6-5-7-14(19)3/h13-15H,4-12H2,1-3H3/p+1/t13-,14-/m1/s1
InChIKeyBDURQXGQVQENRV-ZIAGYGMSSA-O
MW311.45 g/mol
LogP0.63
Rot. Bonds4

About ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 7205149) has the molecular formula C17H31N2O3+ and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID7205149
Molecular FormulaC17H31N2O3+
Molecular Weight311.45 g/mol
Exact Mass311.23
IUPAC Nameethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)N2[C@H](C)CCC[C@H]2C)CC1
InChIInChI=1S/C17H30N2O3/c1-4-22-17(21)15-8-10-18(11-9-15)12-16(20)19-13(2)6-5-7-14(19)3/h13-15H,4-12H2,1-3H3/p+1/t13-,14-/m1/s1
InChIKeyBDURQXGQVQENRV-ZIAGYGMSSA-O
XLogP0.63
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate 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 1-{2-[4-(ethoxycarbonyl)piperidyl]-2-oxoacetyl}piperidine-4-carboxylate
CID 3620478
2-(1-isobutyl-3-oxopiperazin-2-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide
CID 16190692
Ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]piperidine-4-carboxylate
CID 656194
Ethyl 1-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 4880073
Ethyl 1-[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 42996458
Ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate
CID 78787343
Methyl 1-[2-oxo-2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl]piperidine-4-carboxylate
CID 78841078
Ethyl 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetate
CID 2997384
Methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
CID 45205544
3-{2-[4-(Methoxymethyl)-1-piperidinyl]-2-oxoethyl}-4-(3-methylbutyl)-2-piperazinone
CID 45239437
Methyl 1-{[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate
CID 45597431
Methyl 2-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 45851511

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 7205149) is ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)N2[C@H](C)CCC[C@H]2C)CC1.
What is the InChIKey of ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is BDURQXGQVQENRV-ZIAGYGMSSA-O. The full InChI is InChI=1S/C17H30N2O3/c1-4-22-17(21)15-8-10-18(11-9-15)12-16(20)19-13(2)6-5-7-14(19)3/h13-15H,4-12H2,1-3H3/p+1/t13-,14-/m1/s1.
What are the key properties of ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7205149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).