tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate

C29H43N3O4 — CID 142313694

IUPACtert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
SMILESC=C/C=C(\N=C)N1CCOC2(CCN(Cc3cccc(CCOCCC(=O)OC(C)(C)C)c3)CC2)C1
InChIInChI=1S/C29H43N3O4/c1-6-8-26(30-5)32-17-20-35-29(23-32)13-15-31(16-14-29)22-25-10-7-9-24(21-25)11-18-34-19-12-27(33)36-28(2,3)4/h6-10,21H,1,5,11-20,22-23H2,2-4H3/b26-8+
InChIKeyOKUTXUCECHFBPC-MWRNPHMMSA-N
MW497.68 g/mol
LogP4.37
Rot. Bonds11

About tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate (PubChem CID 142313694) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
PubChem CID142313694
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Nametert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
SMILESC=C/C=C(\N=C)N1CCOC2(CCN(Cc3cccc(CCOCCC(=O)OC(C)(C)C)c3)CC2)C1
InChIInChI=1S/C29H43N3O4/c1-6-8-26(30-5)32-17-20-35-29(23-32)13-15-31(16-14-29)22-25-10-7-9-24(21-25)11-18-34-19-12-27(33)36-28(2,3)4/h6-10,21H,1,5,11-20,22-23H2,2-4H3/b26-8+
InChIKeyOKUTXUCECHFBPC-MWRNPHMMSA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate (CID 142313694) is tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate is C=C/C=C(\N=C)N1CCOC2(CCN(Cc3cccc(CCOCCC(=O)OC(C)(C)C)c3)CC2)C1.
What is the InChIKey of tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
The InChIKey is OKUTXUCECHFBPC-MWRNPHMMSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-6-8-26(30-5)32-17-20-35-29(23-32)13-15-31(16-14-29)22-25-10-7-9-24(21-25)11-18-34-19-12-27(33)36-28(2,3)4/h6-10,21H,1,5,11-20,22-23H2,2-4H3/b26-8+.
What are the key properties of tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate has a molecular weight of 497.68 g/mol, XLogP of 4.37, 11 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-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 142313694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).