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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Related Compounds

CID 168678955
CID 168678955
CID 6736721
CID 6736721
CID 118746095
CID 118746095
CID 134394453
CID 134394453
CID 134394454
CID 134394454
CID 142313431
CID 142313431
CID 142313629
CID 142313629
CID 142313653
CID 142313653
CID 142313728
CID 142313728
CID 142313736
CID 142313736
CID 142313753
CID 142313753
CID 162714836
CID 162714836

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).