[6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C22H31NO3 — CID 164709966

IUPAC[6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CC3(CC(Oc4cccc(C(C)(C)C)c4)C3)C2)C1
InChIInChI=1S/C22H31NO3/c1-20(2,3)16-6-5-7-17(8-16)26-18-11-22(12-18)13-23(14-22)19(24)15-9-21(4,25)10-15/h5-8,15,18,25H,9-14H2,1-4H3
InChIKeyAOMGRYOUMYHYGT-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.51
Rot. Bonds3

About [6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 164709966) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is [6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID164709966
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name[6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CC3(CC(Oc4cccc(C(C)(C)C)c4)C3)C2)C1
InChIInChI=1S/C22H31NO3/c1-20(2,3)16-6-5-7-17(8-16)26-18-11-22(12-18)13-23(14-22)19(24)15-9-21(4,25)10-15/h5-8,15,18,25H,9-14H2,1-4H3
InChIKeyAOMGRYOUMYHYGT-UHFFFAOYSA-N
XLogP3.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 164709966) is [6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is CC1(O)CC(C(=O)N2CC3(CC(Oc4cccc(C(C)(C)C)c4)C3)C2)C1.
What is the InChIKey of [6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is AOMGRYOUMYHYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-20(2,3)16-6-5-7-17(8-16)26-18-11-22(12-18)13-23(14-22)19(24)15-9-21(4,25)10-15/h5-8,15,18,25H,9-14H2,1-4H3.
What are the key properties of [6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 357.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-tert-butylphenoxy)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 164709966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).