6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid

C16H25NO6 — CID 70221795

IUPAC6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid
SMILESCCOC(=O)C1CCCCN1C(=O)C(=O)C(C)(C)CCC(=O)O
InChIInChI=1S/C16H25NO6/c1-4-23-15(22)11-7-5-6-10-17(11)14(21)13(20)16(2,3)9-8-12(18)19/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyYXAGWXCANDTFME-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.39
Rot. Bonds7

About 6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid

6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid (PubChem CID 70221795) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid.

Molecular Properties

Compound Name6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid
PubChem CID70221795
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid
SMILESCCOC(=O)C1CCCCN1C(=O)C(=O)C(C)(C)CCC(=O)O
InChIInChI=1S/C16H25NO6/c1-4-23-15(22)11-7-5-6-10-17(11)14(21)13(20)16(2,3)9-8-12(18)19/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyYXAGWXCANDTFME-UHFFFAOYSA-N
XLogP1.39
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
2-[(2-ethoxycarbonylpiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 61265168
ethyl 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carboxylate
CID 103929382
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582
CID 59417753
CID 59417753
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
2-(2-ethoxycarbonylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978462
benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
CID 141253889
1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
CID 156718905

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid?
The IUPAC name of 6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid (CID 70221795) is 6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid.
What is the SMILES notation for 6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid?
The canonical SMILES for 6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid is CCOC(=O)C1CCCCN1C(=O)C(=O)C(C)(C)CCC(=O)O.
What is the InChIKey of 6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid?
The InChIKey is YXAGWXCANDTFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6/c1-4-23-15(22)11-7-5-6-10-17(11)14(21)13(20)16(2,3)9-8-12(18)19/h11H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid?
6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid has a molecular weight of 327.38 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid is sourced from PubChem (CID 70221795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).