ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate

C17H28N2O4 — CID 108521881

IUPACethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(=O)N2C(C)CCCC2C)C1
InChIInChI=1S/C17H28N2O4/c1-4-23-17(22)14-9-6-10-18(11-14)15(20)16(21)19-12(2)7-5-8-13(19)3/h12-14H,4-11H2,1-3H3
InChIKeyTWAVBAUNTQWQRA-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.58
Rot. Bonds2

About ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate

ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate (PubChem CID 108521881) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate
PubChem CID108521881
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nameethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(=O)N2C(C)CCCC2C)C1
InChIInChI=1S/C17H28N2O4/c1-4-23-17(22)14-9-6-10-18(11-14)15(20)16(21)19-12(2)7-5-8-13(19)3/h12-14H,4-11H2,1-3H3
InChIKeyTWAVBAUNTQWQRA-UHFFFAOYSA-N
XLogP1.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-[(E)-but-2-enoyl]piperidine-3-carboxylate
CID 81344952
ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate
CID 43424005
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethyl (3S)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate
CID 81344389
ethyl 1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate;hydrochloride
CID 120872698
ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate
CID 43316014
ethyl 1-(2-cyclopropylacetyl)piperidine-3-carboxylate
CID 43424044
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate
CID 115536035
ethyl 1-(2-amino-2-ethylbutanoyl)piperidine-3-carboxylate
CID 79810016
ethyl (3S)-1-(diethylcarbamoyl)piperidine-3-carboxylate
CID 7378827
3-(3-ethoxycarbonylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549686

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate (CID 108521881) is ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(=O)N2C(C)CCCC2C)C1.
What is the InChIKey of ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The InChIKey is TWAVBAUNTQWQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-4-23-17(22)14-9-6-10-18(11-14)15(20)16(21)19-12(2)7-5-8-13(19)3/h12-14H,4-11H2,1-3H3.
What are the key properties of ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 108521881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).