1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid

C15H17BrClNO3 — CID 106977125

IUPAC1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H17BrClNO3/c1-2-6-15(14(20)21)7-3-8-18(15)13(19)11-5-4-10(16)9-12(11)17/h4-5,9H,2-3,6-8H2,1H3,(H,20,21)
InChIKeyXTGPHIUPBBIYSJ-UHFFFAOYSA-N
MW374.66 g/mol
LogP3.96
Rot. Bonds4

About 1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid

1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977125) has the molecular formula C15H17BrClNO3 and a molecular weight of 374.66 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977125
Molecular FormulaC15H17BrClNO3
Molecular Weight374.66 g/mol
Exact Mass373.01
IUPAC Name1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H17BrClNO3/c1-2-6-15(14(20)21)7-3-8-18(15)13(19)11-5-4-10(16)9-12(11)17/h4-5,9H,2-3,6-8H2,1H3,(H,20,21)
InChIKeyXTGPHIUPBBIYSJ-UHFFFAOYSA-N
XLogP3.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977294
1-(2-bromo-4-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107987017
1-(3,5-dibromobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107971738
1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977105
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-(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-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154745102
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-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83059029

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106977125) is 1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is XTGPHIUPBBIYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO3/c1-2-6-15(14(20)21)7-3-8-18(15)13(19)11-5-4-10(16)9-12(11)17/h4-5,9H,2-3,6-8H2,1H3,(H,20,21).
What are the key properties of 1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 374.66 g/mol, XLogP of 3.96, 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-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).