2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one

C21H27F2NO3 — CID 52911352

IUPAC2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one
SMILESCOCC1(O)CCC2(CCN(c3ccc(C4CC(F)(F)C4)cc3)C2=O)CC1
InChIInChI=1S/C21H27F2NO3/c1-27-14-20(26)8-6-19(7-9-20)10-11-24(18(19)25)17-4-2-15(3-5-17)16-12-21(22,23)13-16/h2-5,16,26H,6-14H2,1H3
InChIKeyRPCBHPOXXDJOBF-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.87
Rot. Bonds4

About 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one

2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one (PubChem CID 52911352) has the molecular formula C21H27F2NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one
PubChem CID52911352
Molecular FormulaC21H27F2NO3
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one
SMILESCOCC1(O)CCC2(CCN(c3ccc(C4CC(F)(F)C4)cc3)C2=O)CC1
InChIInChI=1S/C21H27F2NO3/c1-27-14-20(26)8-6-19(7-9-20)10-11-24(18(19)25)17-4-2-15(3-5-17)16-12-21(22,23)13-16/h2-5,16,26H,6-14H2,1H3
InChIKeyRPCBHPOXXDJOBF-UHFFFAOYSA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one (CID 52911352) is 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one is COCC1(O)CCC2(CCN(c3ccc(C4CC(F)(F)C4)cc3)C2=O)CC1.
What is the InChIKey of 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is RPCBHPOXXDJOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO3/c1-27-14-20(26)8-6-19(7-9-20)10-11-24(18(19)25)17-4-2-15(3-5-17)16-12-21(22,23)13-16/h2-5,16,26H,6-14H2,1H3.
What are the key properties of 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one?
2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 379.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(methoxymethyl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 52911352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).