ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate

C25H35N3O5 — CID 25290631

About ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 25290631) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 25290631
• Molecular Formula: C25H35N3O5
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.26
• IUPAC Name: ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2ccc4c(c2)OCCO4)CC3)CC1
• InChI: InChI=1S/C25H35N3O5/c1-2-31-24(30)28-9-5-19(6-10-28)26-23(29)20-16-25(20)7-11-27(12-8-25)17-18-3-4-21-22(15-18)33-14-13-32-21/h3-4,15,19-20H,2,5-14,16-17H2,1H3,(H,26,29)/t20-/m1/s1
• InChIKey: NHGIQOCPDUXMCB-HXUWFJFHSA-N
• XLogP: 2.80
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate (CID 25290631) is ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2ccc4c(c2)OCCO4)CC3)CC1.

What is the InChIKey of ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is NHGIQOCPDUXMCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-2-31-24(30)28-9-5-19(6-10-28)26-23(29)20-16-25(20)7-11-27(12-8-25)17-18-3-4-21-22(15-18)33-14-13-32-21/h3-4,15,19-20H,2,5-14,16-17H2,1H3,(H,26,29)/t20-/m1/s1.

What are the key properties of ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate?

ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 25290631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).