1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one

C14H16FNO3 — CID 115275113

IUPAC1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one
SMILESCOc1ccc(C(=O)N2CCC(=O)C2(C)C)cc1F
InChIInChI=1S/C14H16FNO3/c1-14(2)12(17)6-7-16(14)13(18)9-4-5-11(19-3)10(15)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyRGKHKSJAPXCMAZ-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.03
Rot. Bonds2

About 1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one

1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one (PubChem CID 115275113) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one
PubChem CID115275113
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one
SMILESCOc1ccc(C(=O)N2CCC(=O)C2(C)C)cc1F
InChIInChI=1S/C14H16FNO3/c1-14(2)12(17)6-7-16(14)13(18)9-4-5-11(19-3)10(15)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyRGKHKSJAPXCMAZ-UHFFFAOYSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-2,2-dimethylpyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 115275231
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 81005031
ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46943819
1-(4-methoxybenzoyl)-2,2-dimethylpiperidin-3-one
CID 115269266
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164
2,2-dimethyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-one
CID 115275125
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
[(4R)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99795437
4-(3-fluoro-4-methoxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 30713300
4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 81288892
(3-fluoro-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476859

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one (CID 115275113) is 1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one is COc1ccc(C(=O)N2CCC(=O)C2(C)C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one?
The InChIKey is RGKHKSJAPXCMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-14(2)12(17)6-7-16(14)13(18)9-4-5-11(19-3)10(15)8-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one?
1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one has a molecular weight of 265.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one is sourced from PubChem (CID 115275113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).