ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate

C18H33N3O4 — CID 108965291

IUPACethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C)(C)C(=O)NCCC(C)C)CC1
InChIInChI=1S/C18H33N3O4/c1-6-25-17(24)21-11-8-14(9-12-21)20-16(23)18(4,5)15(22)19-10-7-13(2)3/h13-14H,6-12H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyACFLNLXSIRHZBW-UHFFFAOYSA-N
MW355.48 g/mol
LogP1.91
Rot. Bonds7

About ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate (PubChem CID 108965291) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
PubChem CID108965291
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Nameethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C)(C)C(=O)NCCC(C)C)CC1
InChIInChI=1S/C18H33N3O4/c1-6-25-17(24)21-11-8-14(9-12-21)20-16(23)18(4,5)15(22)19-10-7-13(2)3/h13-14H,6-12H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyACFLNLXSIRHZBW-UHFFFAOYSA-N
XLogP1.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
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-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108962409
ethyl 4-(7-methyloctylamino)piperidine-1-carboxylate
CID 43771292
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
CID 103693309
ethyl 4-[2-(3-methylbutoxy)ethylamino]piperidine-1-carboxylate
CID 61483914
ethyl 4-[(3-hydroxy-3-methylbutan-2-yl)amino]piperidine-1-carboxylate
CID 65333122
ethyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109352758
ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329742
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]piperidine-1-carboxylate
CID 108864537
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate (CID 108965291) is ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(C)(C)C(=O)NCCC(C)C)CC1.
What is the InChIKey of ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The InChIKey is ACFLNLXSIRHZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-6-25-17(24)21-11-8-14(9-12-21)20-16(23)18(4,5)15(22)19-10-7-13(2)3/h13-14H,6-12H2,1-5H3,(H,19,22)(H,20,23).
What are the key properties of ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108965291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).