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

C12H14BrNO2 — CID 117457023

IUPAC5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(Br)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H14BrNO2/c1-7-2-3-9(13)5-10(7)11-4-8(6-14-11)12(15)16/h2-3,5,8,11,14H,4,6H2,1H3,(H,15,16)
InChIKeyJNGPFMNDORXREJ-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.49
Rot. Bonds2

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

5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117457023) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117457023
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(Br)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H14BrNO2/c1-7-2-3-9(13)5-10(7)11-4-8(6-14-11)12(15)16/h2-3,5,8,11,14H,4,6H2,1H3,(H,15,16)
InChIKeyJNGPFMNDORXREJ-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117499268
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117499266
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117346419
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588
5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117417962
2-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 116962934
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412790
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
CID 117496723
5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117491074

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 117457023) is 5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccc(Br)cc1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JNGPFMNDORXREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7-2-3-9(13)5-10(7)11-4-8(6-14-11)12(15)16/h2-3,5,8,11,14H,4,6H2,1H3,(H,15,16).
What are the key properties of 5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid?
5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 284.15 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117457023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).