tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate

C29H43N3O4 — CID 142313527

IUPACtert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CN2CCC3(CC2)C/N=C/C=C\C=C\NCCO3)c1
InChIInChI=1S/C29H43N3O4/c1-28(2,3)36-27(33)11-20-34-19-10-25-8-7-9-26(22-25)23-32-17-12-29(13-18-32)24-31-15-6-4-5-14-30-16-21-35-29/h4-9,14-15,22,30H,10-13,16-21,23-24H2,1-3H3/b6-4-,14-5+,31-15+
InChIKeyOSOGHAZLRHTHQE-JDEZKERDSA-N
MW497.68 g/mol
LogP4.07
Rot. Bonds8

About tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate (PubChem CID 142313527) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate
PubChem CID142313527
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Nametert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CN2CCC3(CC2)C/N=C/C=C\C=C\NCCO3)c1
InChIInChI=1S/C29H43N3O4/c1-28(2,3)36-27(33)11-20-34-19-10-25-8-7-9-26(22-25)23-32-17-12-29(13-18-32)24-31-15-6-4-5-14-30-16-21-35-29/h4-9,14-15,22,30H,10-13,16-21,23-24H2,1-3H3/b6-4-,14-5+,31-15+
InChIKeyOSOGHAZLRHTHQE-JDEZKERDSA-N
XLogP4.07
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate with MolForge

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Related Compounds

ethane;3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid
CID 142313574
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
Tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate
CID 142313723
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide
CID 142313739
3-[2-[3-[[4-methyl-4-[[[(2Z,4E)-5-(propylamino)penta-2,4-dienylidene]amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanoic acid
CID 142313575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate (CID 142313527) is tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1cccc(CN2CCC3(CC2)C/N=C/C=C\C=C\NCCO3)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate?
The InChIKey is OSOGHAZLRHTHQE-JDEZKERDSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-28(2,3)36-27(33)11-20-34-19-10-25-8-7-9-26(22-25)23-32-17-12-29(13-18-32)24-31-15-6-4-5-14-30-16-21-35-29/h4-9,14-15,22,30H,10-13,16-21,23-24H2,1-3H3/b6-4-,14-5+,31-15+.
What are the key properties of tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate has a molecular weight of 497.68 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 142313527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).