1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C13H14FNO3 — CID 55228026

IUPAC1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccccc2F)CC1C(=O)O
InChIInChI=1S/C13H14FNO3/c1-8-6-15(7-10(8)13(17)18)12(16)9-4-2-3-5-11(9)14/h2-5,8,10H,6-7H2,1H3,(H,17,18)
InChIKeyITBHUQOUOYICGW-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.62
Rot. Bonds2

About 1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid

1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 55228026) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID55228026
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccccc2F)CC1C(=O)O
InChIInChI=1S/C13H14FNO3/c1-8-6-15(7-10(8)13(17)18)12(16)9-4-2-3-5-11(9)14/h2-5,8,10H,6-7H2,1H3,(H,17,18)
InChIKeyITBHUQOUOYICGW-UHFFFAOYSA-N
XLogP1.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63722076
(3-aminoazetidin-1-yl)-(2-fluorophenyl)methanone
CID 63755092
1-(4-fluoro-2-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 107013584
(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid
CID 154842624
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120951941
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
1-(2-fluorobenzoyl)azetidine-3-carboxylate
CID 7100057
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
1-[(2-fluorophenyl)methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719531
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 55228026) is 1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)c2ccccc2F)CC1C(=O)O.
What is the InChIKey of 1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ITBHUQOUOYICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8-6-15(7-10(8)13(17)18)12(16)9-4-2-3-5-11(9)14/h2-5,8,10H,6-7H2,1H3,(H,17,18).
What are the key properties of 1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55228026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).