4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid

C17H23NO2 — CID 79695664

IUPAC4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid
SMILESO=C(O)CCC(c1ccccc1)N1CC2(CCCC2)C1
InChIInChI=1S/C17H23NO2/c19-16(20)9-8-15(14-6-2-1-3-7-14)18-12-17(13-18)10-4-5-11-17/h1-3,6-7,15H,4-5,8-13H2,(H,19,20)
InChIKeyWHQSQQYIGLUBBZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.47
Rot. Bonds5

About 4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid

4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid (PubChem CID 79695664) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid
PubChem CID79695664
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid
SMILESO=C(O)CCC(c1ccccc1)N1CC2(CCCC2)C1
InChIInChI=1S/C17H23NO2/c19-16(20)9-8-15(14-6-2-1-3-7-14)18-12-17(13-18)10-4-5-11-17/h1-3,6-7,15H,4-5,8-13H2,(H,19,20)
InChIKeyWHQSQQYIGLUBBZ-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid?
The IUPAC name of 4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid (CID 79695664) is 4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid?
The canonical SMILES for 4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid is O=C(O)CCC(c1ccccc1)N1CC2(CCCC2)C1.
What is the InChIKey of 4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid?
The InChIKey is WHQSQQYIGLUBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-16(20)9-8-15(14-6-2-1-3-7-14)18-12-17(13-18)10-4-5-11-17/h1-3,6-7,15H,4-5,8-13H2,(H,19,20).
What are the key properties of 4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid?
4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 79695664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).