1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C15H18BrNO3 — CID 120529334

IUPAC1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(Br)ccc1CC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C15H18BrNO3/c1-10-7-12(16)4-3-11(10)8-13(18)17-6-5-15(2,9-17)14(19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyPUAKVHAAZNFDAS-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.62
Rot. Bonds3

About 1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120529334) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120529334
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(Br)ccc1CC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C15H18BrNO3/c1-10-7-12(16)4-3-11(10)8-13(18)17-6-5-15(2,9-17)14(19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyPUAKVHAAZNFDAS-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone
CID 110008135
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256117
1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256202
2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 110007537
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid
CID 120515553
(3R)-3-methyl-1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 124693915
1-[2-[(3-bromobenzoyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529242
1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256562
(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124687229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 120529334) is 1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1cc(Br)ccc1CC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PUAKVHAAZNFDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10-7-12(16)4-3-11(10)8-13(18)17-6-5-15(2,9-17)14(19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).