1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid

C13H12F3NO4 — CID 119355247

IUPAC1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(F)cc2OC(F)F)C1
InChIInChI=1S/C13H12F3NO4/c14-8-1-2-9(10(5-8)21-13(15)16)11(18)17-4-3-7(6-17)12(19)20/h1-2,5,7,13H,3-4,6H2,(H,19,20)
InChIKeyMQQWIBJJSQUYJC-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.97
Rot. Bonds4

About 1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid

1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355247) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119355247
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(F)cc2OC(F)F)C1
InChIInChI=1S/C13H12F3NO4/c14-8-1-2-9(10(5-8)21-13(15)16)11(18)17-4-3-7(6-17)12(19)20/h1-2,5,7,13H,3-4,6H2,(H,19,20)
InChIKeyMQQWIBJJSQUYJC-UHFFFAOYSA-N
XLogP1.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-[2-(difluoromethoxy)-4-fluorophenyl]methanone;hydrochloride
CID 119373762
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)-4-fluorophenyl]methanone;hydrochloride
CID 119635963
1-[[2-(difluoromethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031385
1-[2-[2-(difluoromethoxy)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354951
(3S)-1-[2-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124703449
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
[2-(difluoromethoxy)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029867
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
4-[2-(difluoromethoxy)-4-fluoroanilino]cyclohexane-1-carboxylic acid
CID 122029934
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid (CID 119355247) is 1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc(F)cc2OC(F)F)C1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MQQWIBJJSQUYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-8-1-2-9(10(5-8)21-13(15)16)11(18)17-4-3-7(6-17)12(19)20/h1-2,5,7,13H,3-4,6H2,(H,19,20).
What are the key properties of 1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid?
1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-fluorobenzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).