tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate

C30H43N3O4 — CID 134394717

IUPACtert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2ccccn2)CCO3)c1
InChIInChI=1S/C30H43N3O4/c1-29(2,3)37-28(34)12-21-35-20-11-26-8-6-7-25(23-26)10-16-32-17-13-30(14-18-32)24-33(19-22-36-30)27-9-4-5-15-31-27/h4-9,15,23H,10-14,16-22,24H2,1-3H3
InChIKeyPJPHADIZOUKNFN-UHFFFAOYSA-N
MW509.69 g/mol
LogP4.29
Rot. Bonds10

About tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate (PubChem CID 134394717) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate
PubChem CID134394717
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Nametert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2ccccn2)CCO3)c1
InChIInChI=1S/C30H43N3O4/c1-29(2,3)37-28(34)12-21-35-20-11-26-8-6-7-25(23-26)10-16-32-17-13-30(14-18-32)24-33(19-22-36-30)27-9-4-5-15-31-27/h4-9,15,23H,10-14,16-22,24H2,1-3H3
InChIKeyPJPHADIZOUKNFN-UHFFFAOYSA-N
XLogP4.29
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate (CID 134394717) is tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2ccccn2)CCO3)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate?
The InChIKey is PJPHADIZOUKNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-29(2,3)37-28(34)12-21-35-20-11-26-8-6-7-25(23-26)10-16-32-17-13-30(14-18-32)24-33(19-22-36-30)27-9-4-5-15-31-27/h4-9,15,23H,10-14,16-22,24H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate has a molecular weight of 509.69 g/mol, XLogP of 4.29, 10 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-[2-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 134394717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).