tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate

C30H44ClN3O5S — CID 70796710

About tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate (PubChem CID 70796710) has the molecular formula C30H44ClN3O5S and a molecular weight of 594.22 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
• PubChem CID: 70796710
• Molecular Formula: C30H44ClN3O5S
• Molecular Weight: 594.22 g/mol
• Exact Mass: 593.27
• IUPAC Name: tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
• SMILES: CCC1=NC(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)OC(C)(C)C)c4Cl)CC3)C2)CS1
• InChI: InChI=1S/C30H44ClN3O5S/c1-5-25-32-24(20-40-25)28(36)34-15-18-38-30(21-34)11-13-33(14-12-30)19-23-8-6-7-22(27(23)31)9-16-37-17-10-26(35)39-29(2,3)4/h6-8,24H,5,9-21H2,1-4H3
• InChIKey: OKOJCMYGCXRQNJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.22
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate (CID 70796710) is tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate is CCC1=NC(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)OC(C)(C)C)c4Cl)CC3)C2)CS1.

What is the InChIKey of tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?

The InChIKey is OKOJCMYGCXRQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44ClN3O5S/c1-5-25-32-24(20-40-25)28(36)34-15-18-38-30(21-34)11-13-33(14-12-30)19-23-8-6-7-22(27(23)31)9-16-37-17-10-26(35)39-29(2,3)4/h6-8,24H,5,9-21H2,1-4H3.

What are the key properties of tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?

tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate has a molecular weight of 594.22 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 70796710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).