1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one

C20H28FNO3 — CID 75372374

IUPAC1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one
SMILESCC1(C)COC2(CCN(C(=O)C(C)(C)c3cccc(F)c3)CC2)OC1
InChIInChI=1S/C20H28FNO3/c1-18(2)13-24-20(25-14-18)8-10-22(11-9-20)17(23)19(3,4)15-6-5-7-16(21)12-15/h5-7,12H,8-11,13-14H2,1-4H3
InChIKeyPZRNYGKSZSLEFH-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.49
Rot. Bonds2

About 1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one

1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one (PubChem CID 75372374) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one
PubChem CID75372374
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Name1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one
SMILESCC1(C)COC2(CCN(C(=O)C(C)(C)c3cccc(F)c3)CC2)OC1
InChIInChI=1S/C20H28FNO3/c1-18(2)13-24-20(25-14-18)8-10-22(11-9-20)17(23)19(3,4)15-6-5-7-16(21)12-15/h5-7,12H,8-11,13-14H2,1-4H3
InChIKeyPZRNYGKSZSLEFH-UHFFFAOYSA-N
XLogP3.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methyl-2-phenylpropan-1-one
CID 35371146
(2R)-4-[2-(3-fluorophenyl)-2-methylpropanoyl]-2-methylmorpholine-2-carboxamide
CID 124977112
2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119560156
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one
CID 120656354
3-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256395
3-fluoro-1-[2-(4-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119259477
N-(2,6-difluorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-oxopropanamide
CID 108965229
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-fluorophenyl)-2,2-dimethyl-3-oxopropanamide
CID 108965186
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120744549
2-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]propan-1-one
CID 124949023
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methyl-2,3-diphenylpropan-1-one
CID 110299392
2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120823460

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one (CID 75372374) is 1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one is CC1(C)COC2(CCN(C(=O)C(C)(C)c3cccc(F)c3)CC2)OC1.
What is the InChIKey of 1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one?
The InChIKey is PZRNYGKSZSLEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-18(2)13-24-20(25-14-18)8-10-22(11-9-20)17(23)19(3,4)15-6-5-7-16(21)12-15/h5-7,12H,8-11,13-14H2,1-4H3.
What are the key properties of 1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one?
1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one has a molecular weight of 349.45 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 75372374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).