1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid

C16H20BrNO3 — CID 106977105

IUPAC1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)c1cc(C)ccc1Br
InChIInChI=1S/C16H20BrNO3/c1-3-7-16(15(20)21)8-4-9-18(16)14(19)12-10-11(2)5-6-13(12)17/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyWNSLQKIOHWZRNY-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.62
Rot. Bonds4

About 1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid

1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977105) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977105
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)c1cc(C)ccc1Br
InChIInChI=1S/C16H20BrNO3/c1-3-7-16(15(20)21)8-4-9-18(16)14(19)12-10-11(2)5-6-13(12)17/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyWNSLQKIOHWZRNY-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-4-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977024
1-(2-bromo-4-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107987017
1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070726
1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977125
1-(3-bromo-2-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107949526
1-(3,5-dibromobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107971738
2-ethyl-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075957
1-(2,6-dimethylpyridine-3-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977067
1-(3,6-dimethylpyridazine-4-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976953
1-(3-bromopyridine-2-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107517270
1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977294
1-(3-chloro-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977097

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106977105) is 1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)c1cc(C)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is WNSLQKIOHWZRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-3-7-16(15(20)21)8-4-9-18(16)14(19)12-10-11(2)5-6-13(12)17/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).