3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid

C21H32N2O4 — CID 142313625

IUPAC3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1
InChIInChI=1S/C21H32N2O4/c24-20(25)6-14-26-13-5-19-3-1-2-18(16-19)4-10-23-11-7-21(8-12-23)17-22-9-15-27-21/h1-3,16,22H,4-15,17H2,(H,24,25)
InChIKeyAOBYMXWEOJHDMO-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.72
Rot. Bonds9

About 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid

3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid (PubChem CID 142313625) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid
PubChem CID142313625
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1
InChIInChI=1S/C21H32N2O4/c24-20(25)6-14-26-13-5-19-3-1-2-18(16-19)4-10-23-11-7-21(8-12-23)17-22-9-15-27-21/h1-3,16,22H,4-15,17H2,(H,24,25)
InChIKeyAOBYMXWEOJHDMO-UHFFFAOYSA-N
XLogP1.72
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid (CID 142313625) is 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid is O=C(O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1.
What is the InChIKey of 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid?
The InChIKey is AOBYMXWEOJHDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c24-20(25)6-14-26-13-5-19-3-1-2-18(16-19)4-10-23-11-7-21(8-12-23)17-22-9-15-27-21/h1-3,16,22H,4-15,17H2,(H,24,25).
What are the key properties of 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid?
3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid has a molecular weight of 376.50 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid is sourced from PubChem (CID 142313625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).