1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid

C15H17ClFNO3 — CID 106977294

IUPAC1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C15H17ClFNO3/c1-2-6-15(14(20)21)7-3-8-18(15)13(19)11-5-4-10(17)9-12(11)16/h4-5,9H,2-3,6-8H2,1H3,(H,20,21)
InChIKeyWNFAOCOQAUIITE-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.34
Rot. Bonds4

About 1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid

1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977294) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977294
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C15H17ClFNO3/c1-2-6-15(14(20)21)7-3-8-18(15)13(19)11-5-4-10(17)9-12(11)16/h4-5,9H,2-3,6-8H2,1H3,(H,20,21)
InChIKeyWNFAOCOQAUIITE-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977125
1-(2-fluoro-4-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977024
1-(3-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977027
1-(2-bromo-4-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107987017
1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83059029
1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107949526
1-(2,6-dimethylpyridine-3-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977067
1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977105
1-(3,6-dimethylpyridazine-4-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976953
1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977097
1-(3,5-dibromobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107971738
1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 107794821

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106977294) is 1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is WNFAOCOQAUIITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-2-6-15(14(20)21)7-3-8-18(15)13(19)11-5-4-10(17)9-12(11)16/h4-5,9H,2-3,6-8H2,1H3,(H,20,21).
What are the key properties of 1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 313.76 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).