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

C31H47N3O4 — CID 142313393

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

tert-butyl 3-[2-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate (PubChem CID 142313393) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
• PubChem CID: 142313393
• Molecular Formula: C31H47N3O4
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.36
• IUPAC Name: tert-butyl 3-[2-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCc1ccc(CCN2CCC3(CC2)CN(C2(C)C=CC=CN2)CCO3)cc1
• InChI: InChI=1S/C31H47N3O4/c1-29(2,3)38-28(35)13-23-36-22-12-27-9-7-26(8-10-27)11-18-33-19-15-31(16-20-33)25-34(21-24-37-31)30(4)14-5-6-17-32-30/h5-10,14,17,32H,11-13,15-16,18-25H2,1-4H3
• InChIKey: MZXJGLPWKZOTEX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 63.27 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	525.73
LogP ≤ 5	4.08
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-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate (CID 142313393) is tert-butyl 3-[2-[4-[2-[4-(2-methyl-1H-pyridin-2-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-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1ccc(CCN2CCC3(CC2)CN(C2(C)C=CC=CN2)CCO3)cc1.

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

The InChIKey is MZXJGLPWKZOTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O4/c1-29(2,3)38-28(35)13-23-36-22-12-27-9-7-26(8-10-27)11-18-33-19-15-31(16-20-33)25-34(21-24-37-31)30(4)14-5-6-17-32-30/h5-10,14,17,32H,11-13,15-16,18-25H2,1-4H3.

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

tert-butyl 3-[2-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate has a molecular weight of 525.73 g/mol, XLogP of 4.08, 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-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 142313393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).