1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid

C15H18BrNO3 — CID 63146503

IUPAC1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO3/c1-2-15(14(19)20)7-8-17(10-15)13(18)9-11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyAMEFETNMCHTFEW-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.70
Rot. Bonds4

About 1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63146503) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63146503
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO3/c1-2-15(14(19)20)7-8-17(10-15)13(18)9-11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyAMEFETNMCHTFEW-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(2-pyridin-4-ylacetyl)pyrrolidine-3-carboxylic acid
CID 63146595
3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107323700
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622
1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982759
3-ethyl-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63145264
1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146140
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
CID 112534855
2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone
CID 121409675
4-ethyl-1-[2-(2-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 63124786
1-(4-bromo-3,3-dimethylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 112747391
4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 63125200

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63146503) is 1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)Cc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is AMEFETNMCHTFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-2-15(14(19)20)7-8-17(10-15)13(18)9-11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,19,20).
What are the key properties of 1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).