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

C18H27N3O4 — CID 92720645

IUPACethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(N3CCC[C@@H](C)C3)c(=O)c2=O)CC1
InChIInChI=1S/C18H27N3O4/c1-3-25-18(24)20-9-6-13(7-10-20)19-14-15(17(23)16(14)22)21-8-4-5-12(2)11-21/h12-13,19H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyCNGQGVOXQZRUMR-GFCCVEGCSA-N
MW349.43 g/mol
LogP1.55
Rot. Bonds4

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

ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 92720645) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID92720645
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(N3CCC[C@@H](C)C3)c(=O)c2=O)CC1
InChIInChI=1S/C18H27N3O4/c1-3-25-18(24)20-9-6-13(7-10-20)19-14-15(17(23)16(14)22)21-8-4-5-12(2)11-21/h12-13,19H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyCNGQGVOXQZRUMR-GFCCVEGCSA-N
XLogP1.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 98220251
ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 92720641
ethyl 4-[[2-(2-ethylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260369
ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260416
ethyl 4-[[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260396
ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 129425055
ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260454
ethyl 4-[[2-(3-methylpiperidine-1-carbonyl)-4-pyridinyl]amino]piperidine-1-carboxylate
CID 109215872
ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260353
ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 98220237
ethyl 4-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112923357
ethyl 4-[6-methyl-2-(3-methylpiperidin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109332006

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 92720645) is ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(N3CCC[C@@H](C)C3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is CNGQGVOXQZRUMR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-25-18(24)20-9-6-13(7-10-20)19-14-15(17(23)16(14)22)21-8-4-5-12(2)11-21/h12-13,19H,3-11H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 92720645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).