5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid

C14H18BrNO3 — CID 117117027

IUPAC5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(C)c(C2CC(C(=O)O)CN2)c(C)c(Br)c1O
InChIInChI=1S/C14H18BrNO3/c1-6-7(2)13(17)12(15)8(3)11(6)10-4-9(5-16-10)14(18)19/h9-10,16-17H,4-5H2,1-3H3,(H,18,19)
InChIKeyMLGLRWGIOSGAJY-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.82
Rot. Bonds2

About 5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid

5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117117027) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117117027
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(C)c(C2CC(C(=O)O)CN2)c(C)c(Br)c1O
InChIInChI=1S/C14H18BrNO3/c1-6-7(2)13(17)12(15)8(3)11(6)10-4-9(5-16-10)14(18)19/h9-10,16-17H,4-5H2,1-3H3,(H,18,19)
InChIKeyMLGLRWGIOSGAJY-UHFFFAOYSA-N
XLogP2.82
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117499268
5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117029
5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117486094
5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117427410
5-(4-bromo-2-chloro-3,5,6-trifluorophenyl)pyrrolidine-3-carboxylic acid
CID 117117086
5-(3-chloro-6-hydroxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117392326
5-(2-methoxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117376089
5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid
CID 117488531
5-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117034
5-(2,6,8-trimethylfuro[2,3-f][1]benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 117498724
5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid
CID 117492218
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid (CID 117117027) is 5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid is Cc1c(C)c(C2CC(C(=O)O)CN2)c(C)c(Br)c1O.
What is the InChIKey of 5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MLGLRWGIOSGAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-6-7(2)13(17)12(15)8(3)11(6)10-4-9(5-16-10)14(18)19/h9-10,16-17H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid?
5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117117027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).