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

C30H40FN3O4 — CID 162714836

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

tert-butyl 3-[2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]prop-2-enoate (PubChem CID 162714836) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]prop-2-enoate
• PubChem CID: 162714836
• Molecular Formula: C30H40FN3O4
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.30
• IUPAC Name: tert-butyl 3-[2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]prop-2-enoate
• SMILES: Cc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOC=CC(=O)OC(C)(C)C)c4F)CC3)C2)c1
• InChI: InChI=1S/C30H40FN3O4/c1-23-8-13-32-26(20-23)34-16-19-37-30(22-34)11-14-33(15-12-30)21-25-7-5-6-24(28(25)31)9-17-36-18-10-27(35)38-29(2,3)4/h5-8,10,13,18,20H,9,11-12,14-17,19,21-22H2,1-4H3
• InChIKey: YEEWWAISOJHJKZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.82
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-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]prop-2-enoate?

The IUPAC name of tert-butyl 3-[2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]prop-2-enoate (CID 162714836) is tert-butyl 3-[2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]prop-2-enoate.

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

The canonical SMILES for tert-butyl 3-[2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]prop-2-enoate is Cc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOC=CC(=O)OC(C)(C)C)c4F)CC3)C2)c1.

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

The InChIKey is YEEWWAISOJHJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O4/c1-23-8-13-32-26(20-23)34-16-19-37-30(22-34)11-14-33(15-12-30)21-25-7-5-6-24(28(25)31)9-17-36-18-10-27(35)38-29(2,3)4/h5-8,10,13,18,20H,9,11-12,14-17,19,21-22H2,1-4H3.

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

tert-butyl 3-[2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]prop-2-enoate has a molecular weight of 525.67 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-fluoro-3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]prop-2-enoate is sourced from PubChem (CID 162714836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).