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

C31H42FN3O4 — CID 142313653

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

tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]prop-2-enoate (PubChem CID 142313653) has the molecular formula C31H42FN3O4 and a molecular weight of 539.69 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]-2-fluorophenyl]ethoxy]prop-2-enoate.

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]-2-fluorophenyl]ethoxy]prop-2-enoate
• PubChem CID: 142313653
• Molecular Formula: C31H42FN3O4
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.32
• IUPAC Name: tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]prop-2-enoate
• SMILES: CCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOC=CC(=O)OC(C)(C)C)c4F)CC3)C2)c1
• InChI: InChI=1S/C31H42FN3O4/c1-5-24-9-14-33-27(21-24)35-17-20-38-31(23-35)12-15-34(16-13-31)22-26-8-6-7-25(29(26)32)10-18-37-19-11-28(36)39-30(2,3)4/h6-9,11,14,19,21H,5,10,12-13,15-18,20,22-23H2,1-4H3
• InChIKey: JBIYOSVSNGVWPZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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]-2-fluorophenyl]ethoxy]prop-2-enoate?

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]-2-fluorophenyl]ethoxy]prop-2-enoate (CID 142313653) is tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]prop-2-enoate.

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]-2-fluorophenyl]ethoxy]prop-2-enoate?

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]-2-fluorophenyl]ethoxy]prop-2-enoate is CCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOC=CC(=O)OC(C)(C)C)c4F)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]-2-fluorophenyl]ethoxy]prop-2-enoate?

The InChIKey is JBIYOSVSNGVWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O4/c1-5-24-9-14-33-27(21-24)35-17-20-38-31(23-35)12-15-34(16-13-31)22-26-8-6-7-25(29(26)32)10-18-37-19-11-28(36)39-30(2,3)4/h6-9,11,14,19,21H,5,10,12-13,15-18,20,22-23H2,1-4H3.

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]-2-fluorophenyl]ethoxy]prop-2-enoate?

tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]prop-2-enoate has a molecular weight of 539.69 g/mol, XLogP of 5.07, 9 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]-2-fluorophenyl]ethoxy]prop-2-enoate is sourced from PubChem (CID 142313653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).