6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C22H23NO4 — CID 119175545

IUPAC6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)c1ccccc1COc1ccccc1)CC2
InChIInChI=1S/C22H23NO4/c24-20(23-12-10-22(11-13-23)14-19(22)21(25)26)18-9-5-4-6-16(18)15-27-17-7-2-1-3-8-17/h1-9,19H,10-15H2,(H,25,26)
InChIKeyKPMUHUVCZRCHFC-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.59
Rot. Bonds5

About 6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175545) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175545
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)c1ccccc1COc1ccccc1)CC2
InChIInChI=1S/C22H23NO4/c24-20(23-12-10-22(11-13-23)14-19(22)21(25)26)18-9-5-4-6-16(18)15-27-17-7-2-1-3-8-17/h1-9,19H,10-15H2,(H,25,26)
InChIKeyKPMUHUVCZRCHFC-UHFFFAOYSA-N
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175545) is 6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)c1ccccc1COc1ccccc1)CC2.
What is the InChIKey of 6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is KPMUHUVCZRCHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c24-20(23-12-10-22(11-13-23)14-19(22)21(25)26)18-9-5-4-6-16(18)15-27-17-7-2-1-3-8-17/h1-9,19H,10-15H2,(H,25,26).
What are the key properties of 6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(phenoxymethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).