ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate

C22H29N3O4 — CID 98220237

IUPACethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(N[C@H](CC)Cc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C22H29N3O4/c1-3-16(14-15-8-6-5-7-9-15)23-18-19(21(27)20(18)26)24-17-10-12-25(13-11-17)22(28)29-4-2/h5-9,16-17,23-24H,3-4,10-14H2,1-2H3/t16-/m1/s1
InChIKeyOSGPYGOAYVYXMR-MRXNPFEDSA-N
MW399.49 g/mol
LogP2.75
Rot. Bonds8

About ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate

ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 98220237) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID98220237
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(N[C@H](CC)Cc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C22H29N3O4/c1-3-16(14-15-8-6-5-7-9-15)23-18-19(21(27)20(18)26)24-17-10-12-25(13-11-17)22(28)29-4-2/h5-9,16-17,23-24H,3-4,10-14H2,1-2H3/t16-/m1/s1
InChIKeyOSGPYGOAYVYXMR-MRXNPFEDSA-N
XLogP2.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260396
ethyl 4-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoylamino]piperidine-1-carboxylate
CID 60547220
ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260353
ethyl 4-[[2-(1,2-diphenylethylamino)acetyl]amino]piperidine-1-carboxylate
CID 78818038
ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260416
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 129425055
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
CID 39611703
ethyl 4-[[6-(benzylcarbamoyl)pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 109117873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 98220237) is ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(N[C@H](CC)Cc3ccccc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is OSGPYGOAYVYXMR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-16(14-15-8-6-5-7-9-15)23-18-19(21(27)20(18)26)24-17-10-12-25(13-11-17)22(28)29-4-2/h5-9,16-17,23-24H,3-4,10-14H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 98220237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).