1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid

C15H17BrFNO3 — CID 63144760

IUPAC1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C15H17BrFNO3/c1-2-5-15(14(20)21)6-7-18(9-15)13(19)11-4-3-10(16)8-12(11)17/h3-4,8H,2,5-7,9H2,1H3,(H,20,21)
InChIKeyMHEYSEWRMYCFMV-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.31
Rot. Bonds4

About 1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid

1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63144760) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63144760
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C15H17BrFNO3/c1-2-5-15(14(20)21)6-7-18(9-15)13(19)11-4-3-10(16)8-12(11)17/h3-4,8H,2,5-7,9H2,1H3,(H,20,21)
InChIKeyMHEYSEWRMYCFMV-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-hydroxybenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146051
1-(5-bromo-2-chlorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145819
1-(4-bromo-3-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146053
1-(3-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107949155
1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145288
1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide
CID 114082008
1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146140
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
1-(5-bromothiophene-3-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145761
1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid
CID 63134142
1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 79981392
3-ethyl-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 64949282

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid (CID 63144760) is 1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)c2ccc(Br)cc2F)C1.
What is the InChIKey of 1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is MHEYSEWRMYCFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-2-5-15(14(20)21)6-7-18(9-15)13(19)11-4-3-10(16)8-12(11)17/h3-4,8H,2,5-7,9H2,1H3,(H,20,21).
What are the key properties of 1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).