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

C29H41N3O4 — CID 134394446

IUPACtert-butyl 3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)c1
InChIInChI=1S/C29H41N3O4/c1-28(2,3)36-27(33)11-19-34-18-10-24-7-6-8-25(21-24)22-31-15-12-29(13-16-31)23-32(17-20-35-29)26-9-4-5-14-30-26/h4-9,14,21H,10-13,15-20,22-23H2,1-3H3
InChIKeyVIAJTIORUVOQLQ-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.24
Rot. Bonds9

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

tert-butyl 3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate (PubChem CID 134394446) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate
PubChem CID134394446
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Nametert-butyl 3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)c1
InChIInChI=1S/C29H41N3O4/c1-28(2,3)36-27(33)11-19-34-18-10-24-7-6-8-25(21-24)22-31-15-12-29(13-16-31)23-32(17-20-35-29)26-9-4-5-14-30-26/h4-9,14,21H,10-13,15-20,22-23H2,1-3H3
InChIKeyVIAJTIORUVOQLQ-UHFFFAOYSA-N
XLogP4.24
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.24
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-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate (CID 134394446) is tert-butyl 3-[2-[3-[(4-pyridin-2-yl-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-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate?
The InChIKey is VIAJTIORUVOQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-28(2,3)36-27(33)11-19-34-18-10-24-7-6-8-25(21-24)22-31-15-12-29(13-16-31)23-32(17-20-35-29)26-9-4-5-14-30-26/h4-9,14,21H,10-13,15-20,22-23H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate has a molecular weight of 495.66 g/mol, XLogP of 4.24, 9 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-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 134394446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).