1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H15ClFNO3 — CID 120529626

IUPAC1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)c(C(=O)N2CCC(F)(C(=O)O)C2)cc1C
InChIInChI=1S/C14H15ClFNO3/c1-8-5-10(11(15)6-9(8)2)12(18)17-4-3-14(16,7-17)13(19)20/h5-6H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyGDXBLXCROIJDIL-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.60
Rot. Bonds2

About 1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 120529626) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID120529626
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)c(C(=O)N2CCC(F)(C(=O)O)C2)cc1C
InChIInChI=1S/C14H15ClFNO3/c1-8-5-10(11(15)6-9(8)2)12(18)17-4-3-14(16,7-17)13(19)20/h5-6H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyGDXBLXCROIJDIL-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 120529626) is 1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is Cc1cc(Cl)c(C(=O)N2CCC(F)(C(=O)O)C2)cc1C.
What is the InChIKey of 1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is GDXBLXCROIJDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-8-5-10(11(15)6-9(8)2)12(18)17-4-3-14(16,7-17)13(19)20/h5-6H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 299.73 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).