5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid

C13H16BrNO3 — CID 117499266

IUPAC5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C2CC(C(=O)O)CN2)c(Br)cc1C
InChIInChI=1S/C13H16BrNO3/c1-7-3-10(14)9(5-12(7)18-2)11-4-8(6-15-11)13(16)17/h3,5,8,11,15H,4,6H2,1-2H3,(H,16,17)
InChIKeyVXCRCBLUMUPAGJ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.50
Rot. Bonds3

About 5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid

5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117499266) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117499266
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C2CC(C(=O)O)CN2)c(Br)cc1C
InChIInChI=1S/C13H16BrNO3/c1-7-3-10(14)9(5-12(7)18-2)11-4-8(6-15-11)13(16)17/h3,5,8,11,15H,4,6H2,1-2H3,(H,16,17)
InChIKeyVXCRCBLUMUPAGJ-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(3,5-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117416973
5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117474882
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117457023
5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117468457
5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117499268
5-(4-fluoro-5-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390670
5-(5-methoxy-2-methyl-1H-indol-6-yl)pyrrolidine-3-carboxylic acid
CID 117438401
5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 117475863
5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117473426

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid (CID 117499266) is 5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid is COc1cc(C2CC(C(=O)O)CN2)c(Br)cc1C.
What is the InChIKey of 5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VXCRCBLUMUPAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-7-3-10(14)9(5-12(7)18-2)11-4-8(6-15-11)13(16)17/h3,5,8,11,15H,4,6H2,1-2H3,(H,16,17).
What are the key properties of 5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117499266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).