ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate

C17H29N3O4 — CID 108942733

IUPACethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)N2CCC(C)CC2)CC1
InChIInChI=1S/C17H29N3O4/c1-3-24-17(23)20-10-6-14(7-11-20)18-15(21)12-16(22)19-8-4-13(2)5-9-19/h13-14H,3-12H2,1-2H3,(H,18,21)
InChIKeyBYTYGYDFOVKOHD-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.37
Rot. Bonds4

About ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate (PubChem CID 108942733) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
PubChem CID108942733
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nameethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)N2CCC(C)CC2)CC1
InChIInChI=1S/C17H29N3O4/c1-3-24-17(23)20-10-6-14(7-11-20)18-15(21)12-16(22)19-8-4-13(2)5-9-19/h13-14H,3-12H2,1-2H3,(H,18,21)
InChIKeyBYTYGYDFOVKOHD-UHFFFAOYSA-N
XLogP1.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3-oxo-3-piperidin-1-ylpropanoyl)amino]piperidine-1-carboxylate
CID 108942361
ethyl 4-[3-(cyclopropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941022
ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108944536
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[[(3Z)-3-amino-3-hydroxyiminopropanoyl]amino]piperidine-1-carboxylate
CID 43333243
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
ethyl 4-[acetyl-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122126
ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111086048
ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
ethyl 4-[[2-(1,3-dioxolan-2-yl)acetyl]amino]piperidine-1-carboxylate
CID 167840317
ethyl 4-[acetyl-[2-(cyclopropylamino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 113165659
ethyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113003136

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate (CID 108942733) is ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC(=O)N2CCC(C)CC2)CC1.
What is the InChIKey of ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The InChIKey is BYTYGYDFOVKOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-3-24-17(23)20-10-6-14(7-11-20)18-15(21)12-16(22)19-8-4-13(2)5-9-19/h13-14H,3-12H2,1-2H3,(H,18,21).
What are the key properties of ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108942733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).