4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid

C16H21NO3 — CID 79694512

IUPAC4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CC3(CCOCC3)C2)cc1
InChIInChI=1S/C16H21NO3/c18-15(19)14-3-1-13(2-4-14)5-8-17-11-16(12-17)6-9-20-10-7-16/h1-4H,5-12H2,(H,18,19)
InChIKeyITYRLETZALFFNL-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.04
Rot. Bonds4

About 4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid

4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid (PubChem CID 79694512) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid
PubChem CID79694512
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CC3(CCOCC3)C2)cc1
InChIInChI=1S/C16H21NO3/c18-15(19)14-3-1-13(2-4-14)5-8-17-11-16(12-17)6-9-20-10-7-16/h1-4H,5-12H2,(H,18,19)
InChIKeyITYRLETZALFFNL-UHFFFAOYSA-N
XLogP2.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid (CID 79694512) is 4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid is O=C(O)c1ccc(CCN2CC3(CCOCC3)C2)cc1.
What is the InChIKey of 4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid?
The InChIKey is ITYRLETZALFFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(19)14-3-1-13(2-4-14)5-8-17-11-16(12-17)6-9-20-10-7-16/h1-4H,5-12H2,(H,18,19).
What are the key properties of 4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid?
4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 79694512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).