[6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C22H28FNO2 — CID 164710028

IUPAC[6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(c4ccc(F)c(C5CC5)c4)C3)C2)C1
InChIInChI=1S/C22H28FNO2/c1-21(26)9-17(10-21)20(25)24-12-22(13-24)7-6-16(11-22)15-4-5-19(23)18(8-15)14-2-3-14/h4-5,8,14,16-17,26H,2-3,6-7,9-13H2,1H3
InChIKeyYWKLHTAXPGHJNE-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.96
Rot. Bonds3

About [6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 164710028) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is [6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID164710028
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name[6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(c4ccc(F)c(C5CC5)c4)C3)C2)C1
InChIInChI=1S/C22H28FNO2/c1-21(26)9-17(10-21)20(25)24-12-22(13-24)7-6-16(11-22)15-4-5-19(23)18(8-15)14-2-3-14/h4-5,8,14,16-17,26H,2-3,6-7,9-13H2,1H3
InChIKeyYWKLHTAXPGHJNE-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 164710028) is [6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is CC1(O)CC(C(=O)N2CC3(CCC(c4ccc(F)c(C5CC5)c4)C3)C2)C1.
What is the InChIKey of [6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is YWKLHTAXPGHJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-21(26)9-17(10-21)20(25)24-12-22(13-24)7-6-16(11-22)15-4-5-19(23)18(8-15)14-2-3-14/h4-5,8,14,16-17,26H,2-3,6-7,9-13H2,1H3.
What are the key properties of [6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 357.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-4-fluorophenyl)-2-azaspiro[3.4]octan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 164710028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).