ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate

C19H29N3O4 — CID 92720641

IUPACethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(N3CCCC[C@@H]3CC)c(=O)c2=O)CC1
InChIInChI=1S/C19H29N3O4/c1-3-14-7-5-6-10-22(14)16-15(17(23)18(16)24)20-13-8-11-21(12-9-13)19(25)26-4-2/h13-14,20H,3-12H2,1-2H3/t14-/m0/s1
InChIKeyAJBWUXSTHJDFNL-AWEZNQCLSA-N
MW363.46 g/mol
LogP2.08
Rot. Bonds5

About ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 92720641) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID92720641
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nameethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(N3CCCC[C@@H]3CC)c(=O)c2=O)CC1
InChIInChI=1S/C19H29N3O4/c1-3-14-7-5-6-10-22(14)16-15(17(23)18(16)24)20-13-8-11-21(12-9-13)19(25)26-4-2/h13-14,20H,3-12H2,1-2H3/t14-/m0/s1
InChIKeyAJBWUXSTHJDFNL-AWEZNQCLSA-N
XLogP2.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(2-ethylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260369
ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 92720645
ethyl 4-[[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897737
ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260416
ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 129425055
ethyl 4-[[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260396
ethyl 4-[[(2R)-1-ethylpiperidin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate
CID 95765263
ethyl 4-[[2-(2-ethylpiperidin-1-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108523558
ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260353
ethyl 4-[2-(2-ethylpiperidin-1-yl)-2-oxoacetyl]piperazine-1-carboxylate
CID 108523595
ethyl 4-[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923280
ethyl 4-[5-(2-ethylpiperidin-1-yl)pyrazine-2-carbonyl]piperazine-1-carboxylate
CID 109286263

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 92720641) is ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(N3CCCC[C@@H]3CC)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is AJBWUXSTHJDFNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-3-14-7-5-6-10-22(14)16-15(17(23)18(16)24)20-13-8-11-21(12-9-13)19(25)26-4-2/h13-14,20H,3-12H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 92720641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).