tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate

C31H45N3O4 — CID 134394362

About tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate (PubChem CID 134394362) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
• PubChem CID: 134394362
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
• SMILES: CCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)OC(C)(C)C)c4)CC3)C2)c1
• InChI: InChI=1S/C31H45N3O4/c1-5-25-9-14-32-28(22-25)34-17-20-37-31(24-34)12-15-33(16-13-31)23-27-8-6-7-26(21-27)10-18-36-19-11-29(35)38-30(2,3)4/h6-9,14,21-22H,5,10-13,15-20,23-24H2,1-4H3
• InChIKey: ZYHOVYJCGKGJDI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate (CID 134394362) is tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate is CCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)OC(C)(C)C)c4)CC3)C2)c1.

What is the InChIKey of tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?

The InChIKey is ZYHOVYJCGKGJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-5-25-9-14-32-28(22-25)34-17-20-37-31(24-34)12-15-33(16-13-31)23-27-8-6-7-26(21-27)10-18-36-19-11-29(35)38-30(2,3)4/h6-9,14,21-22H,5,10-13,15-20,23-24H2,1-4H3.

What are the key properties of tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?

tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate has a molecular weight of 523.72 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 134394362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).