Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate

C₄₀H₆₁ClN₈O₁₀ — CID 158661792

About Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate

Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate (PubChem CID 158661792) has the molecular formula C₄₀H₆₁ClN₈O₁₀ and a molecular weight of 849.43 g/mol. Its IUPAC name is tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate.

Molecular Properties

• Compound Name: Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate
• PubChem CID: 158661792
• Molecular Formula: C₄₀H₆₁ClN₈O₁₀
• Molecular Weight: 849.43 g/mol
• Exact Mass: 848.42
• IUPAC Name: tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate
• SMILES: C=CC(=O)OCC.CCOC(=O)/C=C/c1ncc(OC)nc1NC1CCN(C(=O)OC(C)(C)C)CC1.COc1cnc(Cl)c(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C20H30N4O5.C15H23ClN4O3.C5H8O2/c1-6-28-17(25)8-7-15-18(23-16(27-5)13-21-15)22-14-9-11-24(12-10-14)19(26)29-20(2,3)4;1-15(2,3)23-14(21)20-7-5-10(6-8-20)18-13-12(16)17-9-11(19-13)22-4;1-3-5(6)7-4-2/h7-8,13-14H,6,9-12H2,1-5H3,(H,22,23);9-10H,5-8H2,1-4H3,(H,18,19);3H,1,4H2,2H3/b8-7+
• InChIKey: ICVQRMXFYLRYEQ-MIIBGCIDSA-N
• XLogP: 6.56
• TPSA: 205.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.43
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate?

The IUPAC name of Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate (CID 158661792) is tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate.

What is the SMILES notation for Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate?

The canonical SMILES for Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate is C=CC(=O)OCC.CCOC(=O)/C=C/c1ncc(OC)nc1NC1CCN(C(=O)OC(C)(C)C)CC1.COc1cnc(Cl)c(NC2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate?

The InChIKey is ICVQRMXFYLRYEQ-MIIBGCIDSA-N. The full InChI is InChI=1S/C20H30N4O5.C15H23ClN4O3.C5H8O2/c1-6-28-17(25)8-7-15-18(23-16(27-5)13-21-15)22-14-9-11-24(12-10-14)19(26)29-20(2,3)4;1-15(2,3)23-14(21)20-7-5-10(6-8-20)18-13-12(16)17-9-11(19-13)22-4;1-3-5(6)7-4-2/h7-8,13-14H,6,9-12H2,1-5H3,(H,22,23);9-10H,5-8H2,1-4H3,(H,18,19);3H,1,4H2,2H3/b8-7+;;.

What are the key properties of Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate?

Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate has a molecular weight of 849.43 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate is sourced from PubChem (CID 158661792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158661792 — identifiers, structure, computed properties (public domain)

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