ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C24H36FN5O3 — CID 175630850

About ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 175630850) has the molecular formula C24H36FN5O3 and a molecular weight of 461.58 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 175630850
• Molecular Formula: C24H36FN5O3
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.28
• IUPAC Name: ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCNC(=O)CCc1cc(F)cnc1N1CCN([C@@H]2CCC3(C2)CN(C(=O)OCC)C3)CC1
• InChI: InChI=1S/C24H36FN5O3/c1-3-26-21(31)6-5-18-13-19(25)15-27-22(18)29-11-9-28(10-12-29)20-7-8-24(14-20)16-30(17-24)23(32)33-4-2/h13,15,20H,3-12,14,16-17H2,1-2H3,(H,26,31)/t20-/m1/s1
• InChIKey: XBKUEMKUSYZURH-HXUWFJFHSA-N
• XLogP: 2.42
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 175630850) is ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCNC(=O)CCc1cc(F)cnc1N1CCN([C@@H]2CCC3(C2)CN(C(=O)OCC)C3)CC1.

What is the InChIKey of ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is XBKUEMKUSYZURH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H36FN5O3/c1-3-26-21(31)6-5-18-13-19(25)15-27-22(18)29-11-9-28(10-12-29)20-7-8-24(14-20)16-30(17-24)23(32)33-4-2/h13,15,20H,3-12,14,16-17H2,1-2H3,(H,26,31)/t20-/m1/s1.

What are the key properties of ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 175630850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).