1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid

C15H17BrFNO3 — CID 107949526

IUPAC1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)c1cccc(Br)c1F
InChIInChI=1S/C15H17BrFNO3/c1-2-7-15(14(20)21)8-4-9-18(15)13(19)10-5-3-6-11(16)12(10)17/h3,5-6H,2,4,7-9H2,1H3,(H,20,21)
InChIKeyOMDSCNLLZWNGMI-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.45
Rot. Bonds4

About 1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid

1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 107949526) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID107949526
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)c1cccc(Br)c1F
InChIInChI=1S/C15H17BrFNO3/c1-2-7-15(14(20)21)8-4-9-18(15)13(19)10-5-3-6-11(16)12(10)17/h3,5-6H,2,4,7-9H2,1H3,(H,20,21)
InChIKeyOMDSCNLLZWNGMI-UHFFFAOYSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-1-(2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075485
1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977105
1-(3-bromopyridine-2-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107517270
1-(2-bromo-4-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107987017
1-(2-fluoro-4-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977024
1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977294
1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977125
1-(3-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107949155
1-(3,5-dibromobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107971738
1-(2,6-dimethylpyridine-3-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977067
1-(3-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977027
1-(3,6-dimethylpyridazine-4-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976953

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid (CID 107949526) is 1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is OMDSCNLLZWNGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-2-7-15(14(20)21)8-4-9-18(15)13(19)10-5-3-6-11(16)12(10)17/h3,5-6H,2,4,7-9H2,1H3,(H,20,21).
What are the key properties of 1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107949526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).