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

C20H31N3O4 — CID 129425055

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

ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 129425055) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
• PubChem CID: 129425055
• Molecular Formula: C20H31N3O4
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.23
• IUPAC Name: ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(Nc2c(N[C@@H]3CCC[C@@H](C)[C@H]3C)c(=O)c2=O)CC1
• InChI: InChI=1S/C20H31N3O4/c1-4-27-20(26)23-10-8-14(9-11-23)21-16-17(19(25)18(16)24)22-15-7-5-6-12(2)13(15)3/h12-15,21-22H,4-11H2,1-3H3/t12-,13-,15-/m1/s1
• InChIKey: LDUBGLQHUHBRBI-UMVBOHGHSA-N
• XLogP: 2.55
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 129425055) is ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(N[C@@H]3CCC[C@@H](C)[C@H]3C)c(=O)c2=O)CC1.

What is the InChIKey of ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?

The InChIKey is LDUBGLQHUHBRBI-UMVBOHGHSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-4-27-20(26)23-10-8-14(9-11-23)21-16-17(19(25)18(16)24)22-15-7-5-6-12(2)13(15)3/h12-15,21-22H,4-11H2,1-3H3/t12-,13-,15-/m1/s1.

What are the key properties of ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?

ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 129425055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).