2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid

C23H33NO3 — CID 118404708

IUPAC2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESCc1cc2c(c(N3CCC4(CCC(CC(=O)O)CC4)CC3)c1)OC(C)(C)C2
InChIInChI=1S/C23H33NO3/c1-16-12-18-15-22(2,3)27-21(18)19(13-16)24-10-8-23(9-11-24)6-4-17(5-7-23)14-20(25)26/h12-13,17H,4-11,14-15H2,1-3H3,(H,25,26)
InChIKeyWGACIYDJTQIYTD-UHFFFAOYSA-N
MW371.52 g/mol
LogP4.96
Rot. Bonds3

About 2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 118404708) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID118404708
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESCc1cc2c(c(N3CCC4(CCC(CC(=O)O)CC4)CC3)c1)OC(C)(C)C2
InChIInChI=1S/C23H33NO3/c1-16-12-18-15-22(2,3)27-21(18)19(13-16)24-10-8-23(9-11-24)6-4-17(5-7-23)14-20(25)26/h12-13,17H,4-11,14-15H2,1-3H3,(H,25,26)
InChIKeyWGACIYDJTQIYTD-UHFFFAOYSA-N
XLogP4.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 118404708) is 2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid is Cc1cc2c(c(N3CCC4(CCC(CC(=O)O)CC4)CC3)c1)OC(C)(C)C2.
What is the InChIKey of 2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is WGACIYDJTQIYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c1-16-12-18-15-22(2,3)27-21(18)19(13-16)24-10-8-23(9-11-24)6-4-17(5-7-23)14-20(25)26/h12-13,17H,4-11,14-15H2,1-3H3,(H,25,26).
What are the key properties of 2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 371.52 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 118404708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).