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

C30H43N3O5 — CID 134394544

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

tert-butyl 3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate (PubChem CID 134394544) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
• PubChem CID: 134394544
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: tert-butyl 3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2ccc[nH]c2=O)CCO3)c1
• InChI: InChI=1S/C30H43N3O5/c1-29(2,3)38-27(34)11-20-36-19-10-25-7-4-6-24(22-25)9-15-32-16-12-30(13-17-32)23-33(18-21-37-30)26-8-5-14-31-28(26)35/h4-8,14,22H,9-13,15-21,23H2,1-3H3,(H,31,35)
• InChIKey: JCHLLPOLXAMLKW-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
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-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate (CID 134394544) is tert-butyl 3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate.

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

The canonical SMILES for tert-butyl 3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2ccc[nH]c2=O)CCO3)c1.

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

The InChIKey is JCHLLPOLXAMLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-29(2,3)38-27(34)11-20-36-19-10-25-7-4-6-24(22-25)9-15-32-16-12-30(13-17-32)23-33(18-21-37-30)26-8-5-14-31-28(26)35/h4-8,14,22H,9-13,15-21,23H2,1-3H3,(H,31,35).

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

tert-butyl 3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate has a molecular weight of 525.69 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 134394544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).