1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C14H16FNO4 — CID 81283944

IUPAC1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CC(C)C(C(=O)O)C2)ccc1F
InChIInChI=1S/C14H16FNO4/c1-8-6-16(7-10(8)14(18)19)13(17)9-3-4-11(15)12(5-9)20-2/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)
InChIKeyBGBXBBWXLXMVGA-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.63
Rot. Bonds3

About 1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid

1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 81283944) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID81283944
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CC(C)C(C(=O)O)C2)ccc1F
InChIInChI=1S/C14H16FNO4/c1-8-6-16(7-10(8)14(18)19)13(17)9-3-4-11(15)12(5-9)20-2/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)
InChIKeyBGBXBBWXLXMVGA-UHFFFAOYSA-N
XLogP1.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952594
(3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953526
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102937884
(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
(3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952831
[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 133143377
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 97369376
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
(3-ethyl-4-hydroxypiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 114510033

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 81283944) is 1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid is COc1cc(C(=O)N2CC(C)C(C(=O)O)C2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BGBXBBWXLXMVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-8-6-16(7-10(8)14(18)19)13(17)9-3-4-11(15)12(5-9)20-2/h3-5,8,10H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 81283944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).